# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1907152'
loop_
_audit_author_name
_audit_author_address
'NASRINA PARVIN'
;IISER Pune
India
;
_audit_update_record             
;
2021-04-16 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_audit_creation_date             2021-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H41 B F3 N3 O Si3'
_chemical_formula_sum            'C21 H41 B F3 N3 O Si3'
_chemical_formula_weight         503.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P n'
_space_group_name_Hall           'P -2yac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   8.81(5)
_cell_length_b                   17.21(10)
_cell_length_c                   18.39(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.0(3)
_cell_angle_gamma                90
_cell_volume                     2778(27)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      21.17

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   0.6714
_exptl_transmission_factor_max   0.7260
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.209
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1066 before and 0.0908 after correction. The Ratio of minimum to maximum transmission is 0.9248. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92850
_diffrn_reflns_av_unetI/netI     0.1367
_diffrn_reflns_av_R_equivalents  0.2180
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.223
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9779
_reflns_number_gt                6101
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0737P)²+0.0466P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2222 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9779
_refine_ls_number_parameters     601
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.1579
_refine_ls_wR_factor_gt          0.1298
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si2 Si 0.6346(3) 0.58587(16) 0.28604(14) 0.0270(7) Uani 1 1 d . . . . .
Si1 Si 0.6698(2) 0.57982(15) 0.44728(13) 0.0211(6) Uani 1 1 d . . . . .
Si3 Si 0.4295(3) 0.68976(15) 0.37467(14) 0.0264(6) Uani 1 1 d . . . . .
Si4 Si 0.2511(3) -0.05922(15) 0.68874(14) 0.0283(7) Uani 1 1 d . . . . .
Si5 Si 0.2839(3) 0.03944(15) 0.56097(13) 0.0215(6) Uani 1 1 d . . . . .
Si6 Si 0.4690(3) 0.08339(16) 0.70337(14) 0.0290(7) Uani 1 1 d . . . . .
F1 F 1.0469(6) 0.4853(4) 0.4423(3) 0.062(2) Uani 1 1 d . . . . .
F2 F 0.8696(7) 0.3920(3) 0.4452(3) 0.0600(18) Uani 1 1 d . . . . .
O1 O 0.7935(6) 0.5198(3) 0.4276(3) 0.0259(15) Uani 1 1 d . . . . .
N1 N 0.5669(7) 0.5499(4) 0.5226(4) 0.0205(17) Uani 1 1 d . . . . .
N2 N 0.7309(8) 0.6414(4) 0.5237(4) 0.0226(17) Uani 1 1 d . . . . .
F3 F 0.9076(6) 0.4763(3) 0.5399(3) 0.0444(16) Uani 1 1 d . . . . .
O7 O 0.1575(6) -0.0207(3) 0.5320(3) 0.0264(15) Uani 1 1 d . . . . .
F8 F -0.0464(6) -0.0784(3) 0.4643(3) 0.0494(16) Uani 1 1 d . . . . .
F9 F 0.0997(7) 0.0078(3) 0.4079(3) 0.0541(17) Uani 1 1 d . . . . .
F10 F 0.1896(6) -0.1122(3) 0.4396(3) 0.0411(15) Uani 1 1 d . . . . .
N3 N 0.5730(7) 0.6180(4) 0.3721(3) 0.0201(17) Uani 1 1 d . . . . .
N6 N 0.3379(8) 0.0237(4) 0.6493(4) 0.0234(18) Uani 1 1 d . . . . .
N5 N 0.2475(7) 0.1366(4) 0.5264(4) 0.0219(17) Uani 1 1 d . . . . .
N4 N 0.4268(7) 0.0596(4) 0.4997(4) 0.0199(17) Uani 1 1 d . . . . .
C1 C 0.6251(11) 0.4783(5) 0.2776(5) 0.033(2) Uani 1 1 d . . . . .
H1A H 0.7111 0.4550 0.3073 0.050 Uiso 1 1 calc R U . . .
H1B H 0.6299 0.4635 0.2264 0.050 Uiso 1 1 calc R U . . .
H1C H 0.5293 0.4596 0.2947 0.050 Uiso 1 1 calc R U . . .
C2 C 0.6436(9) 0.6012(5) 0.5662(5) 0.022(2) Uani 1 1 d . . . . .
C3 C 0.6279(10) 0.6120(5) 0.6458(5) 0.024(2) Uani 1 1 d . . . . .
C4 C 0.5240(11) 0.6655(6) 0.6679(5) 0.036(3) Uani 1 1 d . . . . .
H4 H 0.4691 0.6980 0.6331 0.044 Uiso 1 1 calc R U . . .
C5 C 0.5004(12) 0.6712(6) 0.7419(5) 0.044(3) Uani 1 1 d . . . . .
H5 H 0.4314 0.7087 0.7577 0.053 Uiso 1 1 calc R U . . .
C6 C 0.5761(13) 0.6230(7) 0.7913(6) 0.046(3) Uani 1 1 d . . . . .
H6 H 0.5554 0.6250 0.8411 0.055 Uiso 1 1 calc R U . . .
B1 B 0.9060(12) 0.4676(7) 0.4623(6) 0.030(3) Uani 1 1 d . . . . .
C8 C 0.8296(12) 0.6201(6) 0.2776(6) 0.048(3) Uani 1 1 d . . . . .
H8A H 0.8360 0.6758 0.2888 0.072 Uiso 1 1 calc R U . . .
H8B H 0.8564 0.6114 0.2276 0.072 Uiso 1 1 calc R U . . .
H8C H 0.9005 0.5915 0.3118 0.072 Uiso 1 1 calc R U . . .
C9 C 0.5086(13) 0.6248(7) 0.2082(5) 0.048(3) Uani 1 1 d . . . . .
H9A H 0.4043 0.6063 0.2117 0.072 Uiso 1 1 calc R U . . .
H9B H 0.5449 0.6068 0.1622 0.072 Uiso 1 1 calc R U . . .
H9C H 0.5102 0.6817 0.2095 0.072 Uiso 1 1 calc R U . . .
C10 C 0.4844(12) 0.7808(6) 0.3308(6) 0.049(3) Uani 1 1 d . . . . .
H10A H 0.5827 0.7987 0.3538 0.073 Uiso 1 1 calc R U . . .
H10B H 0.4066 0.8206 0.3365 0.073 Uiso 1 1 calc R U . . .
H10C H 0.4929 0.7715 0.2787 0.073 Uiso 1 1 calc R U . . .
C11 C 0.2423(11) 0.6542(7) 0.3341(6) 0.052(3) Uani 1 1 d . . . . .
H11A H 0.2482 0.6436 0.2820 0.078 Uiso 1 1 calc R U . . .
H11B H 0.1643 0.6938 0.3399 0.078 Uiso 1 1 calc R U . . .
H11C H 0.2153 0.6064 0.3588 0.078 Uiso 1 1 calc R U . . .
C12 C 0.3945(11) 0.7167(6) 0.4703(5) 0.036(3) Uani 1 1 d . . . . .
H12A H 0.3671 0.6701 0.4969 0.055 Uiso 1 1 calc R U . . .
H12B H 0.3110 0.7544 0.4695 0.055 Uiso 1 1 calc R U . . .
H12C H 0.4871 0.7397 0.4948 0.055 Uiso 1 1 calc R U . . .
C13 C 0.7088(10) 0.5648(5) 0.6964(5) 0.032(2) Uani 1 1 d . . . . .
H13 H 0.7809 0.5285 0.6813 0.039 Uiso 1 1 calc R U . . .
C14 C 0.6831(12) 0.5713(6) 0.7691(5) 0.043(3) Uani 1 1 d . . . . .
H14 H 0.7395 0.5400 0.8044 0.051 Uiso 1 1 calc R U . . .
C15 C 0.8575(10) 0.6984(5) 0.5420(5) 0.027(2) Uani 1 1 d . . . . .
C16 C 0.9100(14) 0.7229(8) 0.4692(6) 0.067(4) Uani 1 1 d . . . . .
H16A H 0.8245 0.7462 0.4392 0.101 Uiso 1 1 calc R U . . .
H16B H 0.9470 0.6773 0.4442 0.101 Uiso 1 1 calc R U . . .
H16C H 0.9924 0.7610 0.4772 0.101 Uiso 1 1 calc R U . . .
C17 C 0.9864(12) 0.6596(7) 0.5896(8) 0.073(4) Uani 1 1 d . . . . .
H17A H 1.0717 0.6960 0.5979 0.110 Uiso 1 1 calc R U . . .
H17B H 1.0205 0.6132 0.5648 0.110 Uiso 1 1 calc R U . . .
H17C H 0.9499 0.6448 0.6364 0.110 Uiso 1 1 calc R U . . .
C18 C 0.8026(12) 0.7694(6) 0.5812(6) 0.045(3) Uani 1 1 d . . . . .
H18A H 0.7096 0.7895 0.5546 0.068 Uiso 1 1 calc R U . . .
H18B H 0.8817 0.8095 0.5835 0.068 Uiso 1 1 calc R U . . .
H18C H 0.7810 0.7549 0.6308 0.068 Uiso 1 1 calc R U . . .
C19 C 0.4617(9) 0.4840(5) 0.5364(5) 0.025(2) Uani 1 1 d . . . . .
C20 C 0.3991(10) 0.4565(5) 0.4603(5) 0.031(2) Uani 1 1 d . . . . .
H20A H 0.3439 0.4992 0.4345 0.046 Uiso 1 1 calc R U . . .
H20B H 0.3297 0.4126 0.4650 0.046 Uiso 1 1 calc R U . . .
H20C H 0.4838 0.4401 0.4326 0.046 Uiso 1 1 calc R U . . .
C21 C 0.3313(11) 0.5105(6) 0.5798(6) 0.041(3) Uani 1 1 d . . . . .
H21A H 0.3715 0.5243 0.6295 0.061 Uiso 1 1 calc R U . . .
H21B H 0.2571 0.4683 0.5818 0.061 Uiso 1 1 calc R U . . .
H21C H 0.2815 0.5559 0.5561 0.061 Uiso 1 1 calc R U . . .
C22 C 0.5543(11) 0.4184(6) 0.5753(5) 0.039(3) Uani 1 1 d . . . . .
H22A H 0.6451 0.4080 0.5497 0.059 Uiso 1 1 calc R U . . .
H22B H 0.4917 0.3714 0.5756 0.059 Uiso 1 1 calc R U . . .
H22C H 0.5853 0.4341 0.6257 0.059 Uiso 1 1 calc R U . . .
C23 C 0.0447(11) -0.0399(7) 0.6907(5) 0.045(3) Uani 1 1 d . . . . .
H23A H 0.0301 0.0092 0.7161 0.067 Uiso 1 1 calc R U . . .
H23B H -0.0024 -0.0822 0.7164 0.067 Uiso 1 1 calc R U . . .
H23C H -0.0029 -0.0365 0.6406 0.067 Uiso 1 1 calc R U . . .
C24 C 0.3623(10) 0.1278(5) 0.4826(4) 0.020(2) Uani 1 1 d . . . . .
C25 C 0.4036(10) 0.1813(5) 0.4242(5) 0.022(2) Uani 1 1 d . . . . .
C26 C 0.3313(11) 0.1719(6) 0.3532(5) 0.037(3) Uani 1 1 d . . . . .
H26 H 0.2526 0.1346 0.3434 0.044 Uiso 1 1 calc R U . . .
C27 C 0.3798(15) 0.2194(7) 0.2977(5) 0.049(3) Uani 1 1 d . . . . .
H27 H 0.3312 0.2149 0.2497 0.059 Uiso 1 1 calc R U . . .
C28 C 0.4937(13) 0.2713(6) 0.3106(6) 0.044(3) Uani 1 1 d . . . . .
H28 H 0.5255 0.3018 0.2716 0.053 Uiso 1 1 calc R U . . .
C29 C 0.3766(11) 0.1257(6) 0.7809(5) 0.040(3) Uani 1 1 d . . . . .
H29A H 0.2934 0.1601 0.7623 0.060 Uiso 1 1 calc R U . . .
H29B H 0.4517 0.1556 0.8119 0.060 Uiso 1 1 calc R U . . .
H29C H 0.3357 0.0839 0.8097 0.060 Uiso 1 1 calc R U . . .
C30 C 0.5337(12) 0.1682(6) 0.6497(5) 0.045(3) Uani 1 1 d . . . . .
H30A H 0.5817 0.1492 0.6070 0.068 Uiso 1 1 calc R U . . .
H30B H 0.6074 0.1990 0.6805 0.068 Uiso 1 1 calc R U . . .
H30C H 0.4457 0.2007 0.6337 0.068 Uiso 1 1 calc R U . . .
C31 C 0.6435(10) 0.0276(6) 0.7331(5) 0.042(3) Uani 1 1 d . . . . .
H31A H 0.6153 -0.0200 0.7580 0.063 Uiso 1 1 calc R U . . .
H31B H 0.7102 0.0593 0.7666 0.063 Uiso 1 1 calc R U . . .
H31C H 0.6972 0.0139 0.6904 0.063 Uiso 1 1 calc R U . . .
C32 C 0.1241(9) 0.1965(5) 0.5266(5) 0.024(2) Uani 1 1 d . . . . .
C33 C 0.0331(10) 0.1734(5) 0.5896(5) 0.034(3) Uani 1 1 d . . . . .
H33A H -0.0106 0.1215 0.5805 0.051 Uiso 1 1 calc R U . . .
H33B H -0.0491 0.2110 0.5940 0.051 Uiso 1 1 calc R U . . .
H33C H 0.1003 0.1727 0.6349 0.051 Uiso 1 1 calc R U . . .
C34 C 0.1903(12) 0.2773(5) 0.5371(6) 0.043(3) Uani 1 1 d . . . . .
H34A H 0.2475 0.2808 0.5852 0.065 Uiso 1 1 calc R U . . .
H34B H 0.1077 0.3156 0.5340 0.065 Uiso 1 1 calc R U . . .
H34C H 0.2588 0.2879 0.4990 0.065 Uiso 1 1 calc R U . . .
C35 C 0.0217(10) 0.1936(6) 0.4543(5) 0.037(3) Uani 1 1 d . . . . .
H35A H 0.0797 0.2111 0.4143 0.056 Uiso 1 1 calc R U . . .
H35B H -0.0666 0.2276 0.4578 0.056 Uiso 1 1 calc R U . . .
H35C H -0.0133 0.1402 0.4450 0.056 Uiso 1 1 calc R U . . .
C36 C 0.5652(12) 0.2806(6) 0.3809(7) 0.046(3) Uani 1 1 d . . . . .
H36 H 0.6446 0.3177 0.3899 0.055 Uiso 1 1 calc R U . . .
C37 C 0.5193(10) 0.2353(5) 0.4373(5) 0.029(2) Uani 1 1 d . . . . .
H37 H 0.5674 0.2413 0.4853 0.035 Uiso 1 1 calc R U . . .
C38 C 0.5564(10) 0.0168(5) 0.4711(5) 0.027(2) Uani 1 1 d . . . . .
C39 C 0.7037(10) 0.0617(6) 0.4845(6) 0.048(3) Uani 1 1 d . . . . .
H39A H 0.6939 0.1118 0.4592 0.072 Uiso 1 1 calc R U . . .
H39B H 0.7869 0.0319 0.4660 0.072 Uiso 1 1 calc R U . . .
H39C H 0.7256 0.0705 0.5370 0.072 Uiso 1 1 calc R U . . .
C40 C 0.5190(13) 0.0019(7) 0.3887(5) 0.047(3) Uani 1 1 d . . . . .
H40A H 0.4195 -0.0236 0.3807 0.071 Uiso 1 1 calc R U . . .
H40B H 0.5974 -0.0317 0.3706 0.071 Uiso 1 1 calc R U . . .
H40C H 0.5164 0.0515 0.3624 0.071 Uiso 1 1 calc R U . . .
C41 C 0.5672(11) -0.0607(5) 0.5094(6) 0.038(3) Uani 1 1 d . . . . .
H41A H 0.5870 -0.0525 0.5621 0.057 Uiso 1 1 calc R U . . .
H41B H 0.6506 -0.0910 0.4916 0.057 Uiso 1 1 calc R U . . .
H41C H 0.4712 -0.0890 0.4994 0.057 Uiso 1 1 calc R U . . .
B42 B 0.0999(12) -0.0520(6) 0.4593(6) 0.023(3) Uani 1 1 d . . . . .
C43 C 0.2849(13) -0.1501(5) 0.6366(5) 0.042(3) Uani 1 1 d . . . . .
H43A H 0.2395 -0.1446 0.5863 0.063 Uiso 1 1 calc R U . . .
H43B H 0.2380 -0.1943 0.6597 0.063 Uiso 1 1 calc R U . . .
H43C H 0.3947 -0.1590 0.6363 0.063 Uiso 1 1 calc R U . . .
C44 C 0.3370(11) -0.0808(6) 0.7826(5) 0.041(3) Uani 1 1 d . . . . .
H44A H 0.4431 -0.0972 0.7806 0.061 Uiso 1 1 calc R U . . .
H44B H 0.2794 -0.1225 0.8039 0.061 Uiso 1 1 calc R U . . .
H44C H 0.3337 -0.0341 0.8129 0.061 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si2 N3 1.805(11) . ?
Si2 C8 1.835(14) . ?
Si2 C9 1.859(13) . ?
Si2 C1 1.859(14) . ?
Si1 O1 1.566(8) . ?
Si1 N3 1.692(10) . ?
Si1 N1 1.796(10) . ?
Si1 N2 1.805(10) . ?
Si1 C2 2.249(15) . ?
Si3 N3 1.771(10) . ?
Si3 C10 1.846(13) . ?
Si3 C11 1.855(13) . ?
Si3 C12 1.871(13) . ?
Si4 N6 1.800(10) . ?
Si4 C23 1.852(14) . ?
Si4 C44 1.862(13) . ?
Si4 C43 1.873(13) . ?
Si5 O7 1.579(9) . ?
Si5 N6 1.675(11) . ?
Si5 N4 1.794(10) . ?
Si5 N5 1.807(12) . ?
Si5 C24 2.245(12) . ?
Si6 N6 1.783(10) . ?
Si6 C29 1.852(12) . ?
Si6 C31 1.855(12) . ?
Si6 C30 1.878(13) . ?
F1 B1 1.360(14) . ?
F2 B1 1.370(14) . ?
O1 B1 1.445(13) . ?
N1 C2 1.335(12) . ?
N1 C19 1.500(12) . ?
N2 C2 1.337(11) . ?
N2 C15 1.501(12) . ?
F3 B1 1.434(15) . ?
O7 B42 1.488(13) . ?
F8 B42 1.377(13) . ?
F9 B42 1.397(13) . ?
F10 B42 1.371(12) . ?
N5 C24 1.355(12) . ?
N5 C32 1.499(12) . ?
N4 C24 1.330(12) . ?
N4 C38 1.493(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.494(14) . ?
C3 C4 1.383(13) . ?
C3 C13 1.386(13) . ?
C4 C5 1.399(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.360(15) . ?
C5 H5 0.9500 . ?
C6 C14 1.383(15) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.380(15) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.514(15) . ?
C15 C18 1.518(14) . ?
C15 C17 1.526(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.525(14) . ?
C19 C22 1.533(14) . ?
C19 C20 1.534(15) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.483(13) . ?
C25 C37 1.385(13) . ?
C25 C26 1.412(14) . ?
C26 C27 1.405(15) . ?
C26 H26 0.9500 . ?
C27 C28 1.349(16) . ?
C27 H27 0.9500 . ?
C28 C36 1.398(16) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.515(14) . ?
C32 C33 1.518(14) . ?
C32 C35 1.541(14) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.387(14) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C41 1.508(14) . ?
C38 C39 1.512(14) . ?
C38 C40 1.544(15) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Si2 C8 109.3(5) . . ?
N3 Si2 C9 111.2(5) . . ?
C8 Si2 C9 108.6(6) . . ?
N3 Si2 C1 111.3(4) . . ?
C8 Si2 C1 110.4(5) . . ?
C9 Si2 C1 106.0(5) . . ?
O1 Si1 N3 112.3(5) . . ?
O1 Si1 N1 113.4(4) . . ?
N3 Si1 N1 119.3(5) . . ?
O1 Si1 N2 113.6(4) . . ?
N3 Si1 N2 120.2(5) . . ?
N1 Si1 N2 72.8(5) . . ?
O1 Si1 C2 117.7(4) . . ?
N3 Si1 C2 130.0(4) . . ?
N1 Si1 C2 36.4(4) . . ?
N2 Si1 C2 36.5(4) . . ?
N3 Si3 C10 111.5(5) . . ?
N3 Si3 C11 111.8(6) . . ?
C10 Si3 C11 111.2(6) . . ?
N3 Si3 C12 112.0(4) . . ?
C10 Si3 C12 105.8(6) . . ?
C11 Si3 C12 104.3(6) . . ?
N6 Si4 C23 108.5(5) . . ?
N6 Si4 C44 112.3(5) . . ?
C23 Si4 C44 109.8(5) . . ?
N6 Si4 C43 111.3(6) . . ?
C23 Si4 C43 111.1(5) . . ?
C44 Si4 C43 103.8(6) . . ?
O7 Si5 N6 110.7(4) . . ?
O7 Si5 N4 115.3(4) . . ?
N6 Si5 N4 119.0(5) . . ?
O7 Si5 N5 112.9(5) . . ?
N6 Si5 N5 121.2(4) . . ?
N4 Si5 N5 73.3(4) . . ?
O7 Si5 C24 118.3(4) . . ?
N6 Si5 C24 130.9(4) . . ?
N4 Si5 C24 36.3(3) . . ?
N5 Si5 C24 37.1(4) . . ?
N6 Si6 C29 110.5(5) . . ?
N6 Si6 C31 110.2(6) . . ?
C29 Si6 C31 112.7(6) . . ?
N6 Si6 C30 111.5(5) . . ?
C29 Si6 C30 105.8(6) . . ?
C31 Si6 C30 106.0(6) . . ?
B1 O1 Si1 140.6(7) . . ?
C2 N1 C19 133.3(8) . . ?
C2 N1 Si1 90.6(6) . . ?
C19 N1 Si1 135.0(6) . . ?
C2 N2 C15 131.4(8) . . ?
C2 N2 Si1 90.1(7) . . ?
C15 N2 Si1 136.4(6) . . ?
B42 O7 Si5 135.7(6) . . ?
Si1 N3 Si3 124.0(5) . . ?
Si1 N3 Si2 115.4(5) . . ?
Si3 N3 Si2 120.4(4) . . ?
Si5 N6 Si6 124.3(5) . . ?
Si5 N6 Si4 115.1(5) . . ?
Si6 N6 Si4 120.6(5) . . ?
C24 N5 C32 131.1(8) . . ?
C24 N5 Si5 89.3(6) . . ?
C32 N5 Si5 137.9(6) . . ?
C24 N4 C38 132.5(7) . . ?
C24 N4 Si5 90.6(6) . . ?
C38 N4 Si5 136.6(6) . . ?
Si2 C1 H1A 109.5 . . ?
Si2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 N2 106.2(8) . . ?
N1 C2 C3 125.8(8) . . ?
N2 C2 C3 127.9(8) . . ?
N1 C2 Si1 53.0(5) . . ?
N2 C2 Si1 53.4(5) . . ?
C3 C2 Si1 177.7(7) . . ?
C4 C3 C13 120.5(9) . . ?
C4 C3 C2 119.4(8) . . ?
C13 C3 C2 120.0(9) . . ?
C3 C4 C5 119.4(9) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 120.1(10) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C14 120.2(10) . . ?
C5 C6 H6 119.9 . . ?
C14 C6 H6 119.9 . . ?
F1 B1 F2 110.6(9) . . ?
F1 B1 F3 108.4(8) . . ?
F2 B1 F3 108.0(9) . . ?
F1 B1 O1 110.4(10) . . ?
F2 B1 O1 110.6(8) . . ?
F3 B1 O1 108.8(8) . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C3 119.1(10) . . ?
C14 C13 H13 120.5 . . ?
C3 C13 H13 120.5 . . ?
C13 C14 C6 120.7(10) . . ?
C13 C14 H14 119.7 . . ?
C6 C14 H14 119.7 . . ?
N2 C15 C16 105.1(8) . . ?
N2 C15 C18 111.8(8) . . ?
C16 C15 C18 109.3(9) . . ?
N2 C15 C17 110.1(8) . . ?
C16 C15 C17 111.0(10) . . ?
C18 C15 C17 109.4(9) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C21 111.5(8) . . ?
N1 C19 C22 108.9(8) . . ?
C21 C19 C22 111.7(8) . . ?
N1 C19 C20 104.9(7) . . ?
C21 C19 C20 110.1(8) . . ?
C22 C19 C20 109.5(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si4 C23 H23A 109.5 . . ?
Si4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 N5 106.4(7) . . ?
N4 C24 C25 126.3(8) . . ?
N5 C24 C25 127.2(8) . . ?
N4 C24 Si5 53.0(5) . . ?
N5 C24 Si5 53.6(5) . . ?
C25 C24 Si5 173.5(6) . . ?
C37 C25 C26 120.3(9) . . ?
C37 C25 C24 120.9(8) . . ?
C26 C25 C24 118.6(9) . . ?
C27 C26 C25 117.7(10) . . ?
C27 C26 H26 121.1 . . ?
C25 C26 H26 121.1 . . ?
C28 C27 C26 121.7(10) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C36 120.5(10) . . ?
C27 C28 H28 119.7 . . ?
C36 C28 H28 119.7 . . ?
Si6 C29 H29A 109.5 . . ?
Si6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si6 C30 H30A 109.5 . . ?
Si6 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si6 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si6 C31 H31A 109.5 . . ?
Si6 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si6 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N5 C32 C34 111.1(8) . . ?
N5 C32 C33 104.6(8) . . ?
C34 C32 C33 111.5(8) . . ?
N5 C32 C35 110.3(8) . . ?
C34 C32 C35 109.3(8) . . ?
C33 C32 C35 110.0(8) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C28 119.4(10) . . ?
C37 C36 H36 120.3 . . ?
C28 C36 H36 120.3 . . ?
C25 C37 C36 120.4(10) . . ?
C25 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
N4 C38 C41 106.9(7) . . ?
N4 C38 C39 111.2(8) . . ?
C41 C38 C39 110.9(8) . . ?
N4 C38 C40 108.9(8) . . ?
C41 C38 C40 108.2(9) . . ?
C39 C38 C40 110.6(9) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F10 B42 F8 109.4(8) . . ?
F10 B42 F9 110.1(9) . . ?
F8 B42 F9 110.0(8) . . ?
F10 B42 O7 110.6(8) . . ?
F8 B42 O7 107.9(8) . . ?
F9 B42 O7 108.8(8) . . ?
Si4 C43 H43A 109.5 . . ?
Si4 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si4 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si4 C44 H44A 109.5 . . ?
Si4 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si4 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Si1 O1 B1 -177.8(9) . . . . ?
N1 Si1 O1 B1 -39.0(11) . . . . ?
N2 Si1 O1 B1 41.6(11) . . . . ?
C2 Si1 O1 B1 1.2(11) . . . . ?
O1 Si1 N1 C2 105.4(6) . . . . ?
N3 Si1 N1 C2 -118.8(6) . . . . ?
N2 Si1 N1 C2 -3.4(5) . . . . ?
O1 Si1 N1 C19 -63.7(9) . . . . ?
N3 Si1 N1 C19 72.1(9) . . . . ?
N2 Si1 N1 C19 -172.5(8) . . . . ?
C2 Si1 N1 C19 -169.1(10) . . . . ?
O1 Si1 N2 C2 -105.1(6) . . . . ?
N3 Si1 N2 C2 117.7(6) . . . . ?
N1 Si1 N2 C2 3.4(5) . . . . ?
O1 Si1 N2 C15 59.0(9) . . . . ?
N3 Si1 N2 C15 -78.1(9) . . . . ?
N1 Si1 N2 C15 167.5(9) . . . . ?
C2 Si1 N2 C15 164.2(11) . . . . ?
N6 Si5 O7 B42 -157.9(8) . . . . ?
N4 Si5 O7 B42 -19.1(9) . . . . ?
N5 Si5 O7 B42 62.6(9) . . . . ?
C24 Si5 O7 B42 21.6(9) . . . . ?
O1 Si1 N3 Si3 -178.0(4) . . . . ?
N1 Si1 N3 Si3 45.9(6) . . . . ?
N2 Si1 N3 Si3 -40.3(6) . . . . ?
C2 Si1 N3 Si3 3.1(7) . . . . ?
O1 Si1 N3 Si2 -2.3(5) . . . . ?
N1 Si1 N3 Si2 -138.5(4) . . . . ?
N2 Si1 N3 Si2 135.3(4) . . . . ?
C2 Si1 N3 Si2 178.8(4) . . . . ?
C10 Si3 N3 Si1 117.0(6) . . . . ?
C11 Si3 N3 Si1 -117.9(6) . . . . ?
C12 Si3 N3 Si1 -1.3(6) . . . . ?
C10 Si3 N3 Si2 -58.5(6) . . . . ?
C11 Si3 N3 Si2 66.6(6) . . . . ?
C12 Si3 N3 Si2 -176.8(5) . . . . ?
C8 Si2 N3 Si1 -65.3(7) . . . . ?
C9 Si2 N3 Si1 174.8(5) . . . . ?
C1 Si2 N3 Si1 57.0(6) . . . . ?
C8 Si2 N3 Si3 110.6(7) . . . . ?
C9 Si2 N3 Si3 -9.3(6) . . . . ?
C1 Si2 N3 Si3 -127.2(5) . . . . ?
O7 Si5 N6 Si6 -175.6(4) . . . . ?
N4 Si5 N6 Si6 47.3(6) . . . . ?
N5 Si5 N6 Si6 -39.9(7) . . . . ?
C24 Si5 N6 Si6 4.9(7) . . . . ?
O7 Si5 N6 Si4 3.5(5) . . . . ?
N4 Si5 N6 Si4 -133.6(4) . . . . ?
N5 Si5 N6 Si4 139.2(5) . . . . ?
C24 Si5 N6 Si4 -176.0(4) . . . . ?
C29 Si6 N6 Si5 119.4(6) . . . . ?
C31 Si6 N6 Si5 -115.5(6) . . . . ?
C30 Si6 N6 Si5 2.0(7) . . . . ?
C29 Si6 N6 Si4 -59.7(6) . . . . ?
C31 Si6 N6 Si4 65.5(6) . . . . ?
C30 Si6 N6 Si4 -177.0(5) . . . . ?
C23 Si4 N6 Si5 -66.5(6) . . . . ?
C44 Si4 N6 Si5 171.9(5) . . . . ?
C43 Si4 N6 Si5 56.0(6) . . . . ?
C23 Si4 N6 Si6 112.6(6) . . . . ?
C44 Si4 N6 Si6 -9.0(6) . . . . ?
C43 Si4 N6 Si6 -124.9(6) . . . . ?
O7 Si5 N5 C24 -107.2(6) . . . . ?
N6 Si5 N5 C24 118.0(6) . . . . ?
N4 Si5 N5 C24 3.8(5) . . . . ?
O7 Si5 N5 C32 58.0(10) . . . . ?
N6 Si5 N5 C32 -76.9(10) . . . . ?
N4 Si5 N5 C32 168.9(9) . . . . ?
C24 Si5 N5 C32 165.1(11) . . . . ?
O7 Si5 N4 C24 104.1(6) . . . . ?
N6 Si5 N4 C24 -120.7(5) . . . . ?
N5 Si5 N4 C24 -3.8(5) . . . . ?
O7 Si5 N4 C38 -69.8(9) . . . . ?
N6 Si5 N4 C38 65.3(9) . . . . ?
N5 Si5 N4 C38 -177.8(9) . . . . ?
C24 Si5 N4 C38 -173.9(11) . . . . ?
C19 N1 C2 N2 174.0(8) . . . . ?
Si1 N1 C2 N2 4.6(6) . . . . ?
C19 N1 C2 C3 -8.1(14) . . . . ?
Si1 N1 C2 C3 -177.5(8) . . . . ?
C19 N1 C2 Si1 169.4(10) . . . . ?
C15 N2 C2 N1 -170.0(8) . . . . ?
Si1 N2 C2 N1 -4.5(6) . . . . ?
C15 N2 C2 C3 12.2(14) . . . . ?
Si1 N2 C2 C3 177.6(8) . . . . ?
C15 N2 C2 Si1 -165.4(10) . . . . ?
N1 C2 C3 C4 -91.3(12) . . . . ?
N2 C2 C3 C4 86.2(12) . . . . ?
N1 C2 C3 C13 84.0(12) . . . . ?
N2 C2 C3 C13 -98.5(12) . . . . ?
C13 C3 C4 C5 -0.4(14) . . . . ?
C2 C3 C4 C5 174.9(9) . . . . ?
C3 C4 C5 C6 -1.8(15) . . . . ?
C4 C5 C6 C14 3.7(16) . . . . ?
Si1 O1 B1 F1 -122.0(9) . . . . ?
Si1 O1 B1 F2 115.3(10) . . . . ?
Si1 O1 B1 F3 -3.2(14) . . . . ?
C4 C3 C13 C14 0.7(14) . . . . ?
C2 C3 C13 C14 -174.6(9) . . . . ?
C3 C13 C14 C6 1.3(15) . . . . ?
C5 C6 C14 C13 -3.5(16) . . . . ?
C2 N2 C15 C16 179.7(9) . . . . ?
Si1 N2 C15 C16 21.1(12) . . . . ?
C2 N2 C15 C18 -61.8(12) . . . . ?
Si1 N2 C15 C18 139.6(8) . . . . ?
C2 N2 C15 C17 60.0(13) . . . . ?
Si1 N2 C15 C17 -98.6(11) . . . . ?
C2 N1 C19 C21 53.8(12) . . . . ?
Si1 N1 C19 C21 -141.2(8) . . . . ?
C2 N1 C19 C22 -69.8(12) . . . . ?
Si1 N1 C19 C22 95.1(9) . . . . ?
C2 N1 C19 C20 173.0(8) . . . . ?
Si1 N1 C19 C20 -22.1(11) . . . . ?
C38 N4 C24 N5 179.5(8) . . . . ?
Si5 N4 C24 N5 5.1(6) . . . . ?
C38 N4 C24 C25 2.4(14) . . . . ?
Si5 N4 C24 C25 -171.9(8) . . . . ?
C38 N4 C24 Si5 174.3(10) . . . . ?
C32 N5 C24 N4 -171.9(8) . . . . ?
Si5 N5 C24 N4 -5.1(6) . . . . ?
C32 N5 C24 C25 5.1(14) . . . . ?
Si5 N5 C24 C25 171.9(8) . . . . ?
C32 N5 C24 Si5 -166.8(10) . . . . ?
N4 C24 C25 C37 -86.2(11) . . . . ?
N5 C24 C25 C37 97.3(11) . . . . ?
N4 C24 C25 C26 88.6(11) . . . . ?
N5 C24 C25 C26 -87.8(12) . . . . ?
C37 C25 C26 C27 -0.7(13) . . . . ?
C24 C25 C26 C27 -175.6(8) . . . . ?
C25 C26 C27 C28 1.4(15) . . . . ?
C26 C27 C28 C36 -1.4(16) . . . . ?
C24 N5 C32 C34 -59.4(12) . . . . ?
Si5 N5 C32 C34 140.5(8) . . . . ?
C24 N5 C32 C33 -179.8(8) . . . . ?
Si5 N5 C32 C33 20.1(11) . . . . ?
C24 N5 C32 C35 61.9(12) . . . . ?
Si5 N5 C32 C35 -98.2(10) . . . . ?
C27 C28 C36 C37 0.7(15) . . . . ?
C26 C25 C37 C36 0.0(13) . . . . ?
C24 C25 C37 C36 174.8(8) . . . . ?
C28 C36 C37 C25 0.0(14) . . . . ?
C24 N4 C38 C41 -176.0(8) . . . . ?
Si5 N4 C38 C41 -4.3(12) . . . . ?
C24 N4 C38 C39 62.8(12) . . . . ?
Si5 N4 C38 C39 -125.5(9) . . . . ?
C24 N4 C38 C40 -59.4(12) . . . . ?
Si5 N4 C38 C40 112.3(9) . . . . ?
Si5 O7 B42 F10 83.6(11) . . . . ?
Si5 O7 B42 F8 -156.7(6) . . . . ?
Si5 O7 B42 F9 -37.4(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C39 H39B F8 0.98 2.40 3.308(17) 153.6 1_655
C35 H35C F9 0.98 2.60 3.40(2) 138.3 .
C22 H22A F3 0.98 2.61 3.38(2) 135.6 .
C17 H17B F3 0.98 2.58 3.34(2) 134.3 .
C35 H35C F9 0.98 2.60 3.40(2) 138.3 .
C22 H22A F3 0.98 2.61 3.38(2) 135.6 .
C17 H17B F3 0.98 2.58 3.34(2) 134.3 .
C35 H35C F9 0.98 2.60 3.40(2) 138.3 .
C39 H39B F8 0.98 2.40 3.308(17) 153.6 1_655
C17 H17B F3 0.98 2.58 3.34(2) 134.3 .
C22 H22A F3 0.98 2.61 3.38(2) 135.6 .
C35 H35C F9 0.98 2.60 3.40(2) 138.3 .
C39 H39B F8 0.98 2.40 3.308(17) 153.6 1_655
C17 H17B F3 0.98 2.58 3.34(2) 134.3 .
C22 H22A F3 0.98 2.61 3.38(2) 135.6 .
C35 H35C F9 0.98 2.60 3.40(2) 138.3 .
C39 H39B F8 0.98 2.40 3.308(17) 153.6 1_655

_refine_diff_density_max         0.441
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.083

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_RINTA01_3                   
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The crystal quality is not great so data quality is not good
;
_vrf_PLAT149_3                   
;
PROBLEM: s.u. on the   beta    Angle is Too Large .......       0.30 Degree
RESPONSE: It could be improved with high quality/data crystals
;
_vrf_PLAT340_3                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01615 Ang.  
RESPONSE: It could be improved with high quality/data crystals
;
# end Validation Reply Form


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_12
_database_code_depnum_ccdc_archive 'CCDC 2058277'
loop_
_audit_author_name
_audit_author_address
'NASRINA PARVIN'
;IISER Pune
India
;
_audit_update_record             
;
2021-04-11 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_audit_creation_date             2021-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H66 F2 N2 Si6'
_chemical_formula_sum            'C32 H66 F2 N2 Si6'
_chemical_formula_weight         685.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.356(12)
_cell_length_b                   9.434(12)
_cell_length_c                   13.182(17)
_cell_angle_alpha                95.79(3)
_cell_angle_beta                 106.56(3)
_cell_angle_gamma                116.50(2)
_cell_volume                     962(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1413
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.22
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1338 before and 0.0417 after correction. The Ratio of minimum to maximum transmission is 0.7164. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2677
_diffrn_reflns_av_unetI/netI     0.3245
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11819
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.502
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1402
_reflns_number_total             3369
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2559
_refine_ls_R_factor_gt           0.1075
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0631P)²+1.4607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1847
_refine_ls_wR_factor_ref         0.2380
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C7(H7A,H7B,H7C),
 C13(H13A,H13B,H13C), C11(H11A,H11B,H11C), C16(H16A,H16B,H16C), C9(H9A,H9B,H9C),
  C8(H8A,H8B,H8C), C15(H15A,H15B,H15C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.5694(3) 0.5645(3) 0.6001(2) 0.0273(7) Uani 1 1 d . . . . .
Si2 Si 0.3319(3) 0.3099(3) 0.6987(2) 0.0287(7) Uani 1 1 d . . . . .
Si3 Si 0.7124(3) 0.4480(3) 0.7904(2) 0.0326(7) Uani 1 1 d . . . . .
F1 F 0.7729(5) 0.6275(5) 0.6202(4) 0.0398(13) Uani 1 1 d . . . . .
N1 N 0.5319(7) 0.4427(7) 0.6901(5) 0.0212(16) Uani 1 1 d . . . . .
C6 C 0.6018(11) 0.8622(10) 0.5513(7) 0.037(2) Uani 1 1 d . . . . .
H6A H 0.607085 0.967549 0.572288 0.055 Uiso 1 1 calc GR . . . .
H6B H 0.508845 0.797235 0.479797 0.055 Uiso 1 1 calc GR . . . .
H6C H 0.711457 0.881883 0.546458 0.055 Uiso 1 1 calc GR . . . .
C1 C 0.5670(11) 0.7669(10) 0.6389(7) 0.027(2) Uani 1 1 d . . . . .
C5 C 0.4010(10) 0.7309(10) 0.6536(7) 0.029(2) Uani 1 1 d . . . . .
C2 C 0.7011(10) 0.8628(9) 0.7528(7) 0.027(2) Uani 1 1 d . . . . .
C12 C 0.1418(10) 0.2922(11) 0.5889(7) 0.042(3) Uani 1 1 d . . . . .
H12A H 0.144322 0.397732 0.599362 0.064 Uiso 1 1 calc GR . . . .
H12B H 0.035720 0.207299 0.593188 0.064 Uiso 1 1 calc GR . . . .
H12C H 0.145712 0.262214 0.516818 0.064 Uiso 1 1 calc GR . . . .
C4 C 0.4359(12) 0.7777(10) 0.7619(8) 0.033(2) Uani 1 1 d . . . . .
C3 C 0.6199(12) 0.8612(10) 0.8239(7) 0.036(2) Uani 1 1 d . . . . .
C10 C 0.2379(10) 0.6755(11) 0.5599(7) 0.045(3) Uani 1 1 d . . . . .
H10A H 0.141976 0.636284 0.585699 0.068 Uiso 1 1 calc GR . . . .
H10B H 0.218845 0.586150 0.503455 0.068 Uiso 1 1 calc GR . . . .
H10C H 0.245369 0.767564 0.528902 0.068 Uiso 1 1 calc GR . . . .
C7 C 0.8885(11) 0.9638(11) 0.7721(8) 0.051(3) Uani 1 1 d . . . . .
H7A H 0.906980 1.056323 0.739509 0.077 Uiso 1 1 calc GR . . . .
H7B H 0.925180 0.895410 0.738252 0.077 Uiso 1 1 calc GR . . . .
H7C H 0.955624 1.005529 0.851248 0.077 Uiso 1 1 calc GR . . . .
C13 C 0.3190(10) 0.3871(10) 0.8300(7) 0.038(2) Uani 1 1 d . . . . .
H13A H 0.413629 0.500154 0.865577 0.057 Uiso 1 1 calc GR . . . .
H13B H 0.327731 0.317084 0.878797 0.057 Uiso 1 1 calc GR . . . .
H13C H 0.209003 0.384705 0.814678 0.057 Uiso 1 1 calc GR . . . .
C11 C 0.2928(11) 0.0938(10) 0.6829(7) 0.044(3) Uani 1 1 d . . . . .
H11A H 0.216534 0.028267 0.607342 0.066 Uiso 1 1 calc GR . . . .
H11B H 0.239059 0.045205 0.733714 0.066 Uiso 1 1 calc GR . . . .
H11C H 0.402604 0.095396 0.699412 0.066 Uiso 1 1 calc GR . . . .
C16 C 0.8851(13) 0.6526(11) 0.8780(9) 0.075(4) Uani 1 1 d . . . . .
H16A H 0.943716 0.716356 0.833749 0.112 Uiso 1 1 calc GR . . . .
H16B H 0.967775 0.641323 0.936862 0.112 Uiso 1 1 calc GR . . . .
H16C H 0.835996 0.709377 0.909969 0.112 Uiso 1 1 calc GR . . . .
C9 C 0.3068(12) 0.7667(11) 0.8151(8) 0.051(3) Uani 1 1 d . . . . .
H9A H 0.190262 0.707089 0.759151 0.077 Uiso 1 1 calc GR . . . .
H9B H 0.333616 0.877636 0.848191 0.077 Uiso 1 1 calc GR . . . .
H9C H 0.314046 0.708213 0.872107 0.077 Uiso 1 1 calc GR . . . .
C8 C 0.7010(13) 0.9358(11) 0.9452(7) 0.057(3) Uani 1 1 d . . . . .
H8A H 0.826469 0.993041 0.967762 0.086 Uiso 1 1 calc GR . . . .
H8B H 0.664946 0.849121 0.982823 0.086 Uiso 1 1 calc GR . . . .
H8C H 0.664853 1.014183 0.964423 0.086 Uiso 1 1 calc GR . . . .
C15 C 0.8079(12) 0.3454(12) 0.7312(7) 0.058(3) Uani 1 1 d . . . . .
H15A H 0.718304 0.233321 0.688049 0.087 Uiso 1 1 calc GR . . . .
H15B H 0.896382 0.341479 0.790408 0.087 Uiso 1 1 calc GR . . . .
H15C H 0.859953 0.406576 0.683659 0.087 Uiso 1 1 calc GR . . . .
C14 C 0.6511(14) 0.3379(15) 0.8953(9) 0.088(4) Uani 1 1 d . . . . .
H14A H 0.627693 0.402682 0.944349 0.132 Uiso 1 1 calc GR . . . .
H14B H 0.745703 0.323390 0.938202 0.132 Uiso 1 1 calc GR . . . .
H14C H 0.547866 0.230079 0.858007 0.132 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 Si1 2.475(6) 2_666 ?
Si1 F1 1.649(5) . ?
Si1 N1 1.732(7) . ?
Si1 C1 1.938(8) . ?
Si2 N1 1.773(7) . ?
Si2 C12 1.871(8) . ?
Si2 C13 1.867(8) . ?
Si2 C11 1.881(9) . ?
Si3 N1 1.800(7) . ?
Si3 C16 1.837(9) . ?
Si3 C15 1.833(9) . ?
Si3 C14 1.879(11) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C1 1.552(11) . ?
C1 C5 1.510(11) . ?
C1 C2 1.512(11) . ?
C5 C4 1.349(11) . ?
C5 C10 1.487(11) . ?
C2 C3 1.362(11) . ?
C2 C7 1.500(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C4 C3 1.453(12) . ?
C4 C9 1.531(11) . ?
C3 C8 1.494(11) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Si1 Si1 101.2(2) . 2_666 ?
F1 Si1 N1 102.6(3) . . ?
F1 Si1 C1 103.5(3) . . ?
N1 Si1 Si1 119.6(3) . 2_666 ?
N1 Si1 C1 114.7(3) . . ?
C1 Si1 Si1 112.1(3) . 2_666 ?
N1 Si2 C12 113.9(3) . . ?
N1 Si2 C13 111.0(3) . . ?
N1 Si2 C11 111.2(3) . . ?
C12 Si2 C11 105.0(4) . . ?
C13 Si2 C12 104.6(4) . . ?
C13 Si2 C11 110.8(4) . . ?
N1 Si3 C16 115.7(4) . . ?
N1 Si3 C15 113.4(4) . . ?
N1 Si3 C14 112.4(4) . . ?
C16 Si3 C14 101.5(5) . . ?
C15 Si3 C16 108.5(5) . . ?
C15 Si3 C14 104.2(5) . . ?
Si1 N1 Si2 127.8(4) . . ?
Si1 N1 Si3 118.8(4) . . ?
Si2 N1 Si3 113.5(3) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
C6 C1 Si1 108.9(5) . . ?
C5 C1 Si1 110.3(5) . . ?
C5 C1 C6 113.9(7) . . ?
C5 C1 C2 103.1(7) . . ?
C2 C1 Si1 107.8(5) . . ?
C2 C1 C6 112.6(7) . . ?
C4 C5 C1 108.0(7) . . ?
C4 C5 C10 128.5(8) . . ?
C10 C5 C1 122.9(8) . . ?
C3 C2 C1 108.8(7) . . ?
C3 C2 C7 128.6(8) . . ?
C7 C2 C1 121.7(8) . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C4 C3 110.8(8) . . ?
C5 C4 C9 126.3(9) . . ?
C3 C4 C9 122.5(8) . . ?
C2 C3 C4 108.6(8) . . ?
C2 C3 C8 127.4(9) . . ?
C4 C3 C8 124.0(9) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C15 H15A 109.5 . . ?
Si3 C15 H15B 109.5 . . ?
Si3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_RINTA01_12                  
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: 'The crystal quality is not great hence data quality is not good'
;
_vrf_PLAT020_12                  
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.268 Report
RESPONSE: 'The crystal quality is not great hence data quality is not good'
;
_vrf_PLAT340_12                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0143 Ang.  
RESPONSE: 'It could be improved with high quality/data crystals'
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 1907155'
loop_
_audit_author_name
_audit_author_address
'NASRINA PARVIN'
;IISER Pune
India
;
_audit_update_record             
;
2021-04-16 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_audit_creation_date             2021-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H41 F2 Ge N3 Si2'
_chemical_formula_sum            'C21 H41 F2 Ge N3 Si2'
_chemical_formula_weight         502.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.850(11)
_cell_length_b                   8.419(5)
_cell_length_c                   18.595(11)
_cell_angle_alpha                90
_cell_angle_beta                 117.495(11)
_cell_angle_gamma                90
_cell_volume                     2618(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4509
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.85
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.830
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1404 before and 0.0541 after correction. The Ratio of minimum to maximum transmission is 0.5546. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3903
_diffrn_reflns_av_unetI/netI     0.1404
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            75551
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.192
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2639
_reflns_number_total             4594
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0255P)²+8.0553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1339
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C20(H20), C18(H18), C19(H19)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C00F(H00A,H00B,H00C), C12(H12A,H12B,H12C), C7(H7A,H7B,
 H7C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C),
 C6(H6A,H6B,H6C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.27915(4) 0.51403(8) 0.44935(4) 0.0236(2) Uani 1 1 d . . . . .
Si2 Si 0.11326(11) 0.6911(2) 0.37121(11) 0.0270(5) Uani 1 1 d . . . . .
Si1 Si 0.14595(12) 0.4126(2) 0.48599(11) 0.0311(5) Uani 1 1 d . . . . .
F2 F 0.3232(2) 0.4939(5) 0.5563(2) 0.0434(10) Uani 1 1 d . . . . .
F1 F 0.3110(3) 0.3243(4) 0.4439(3) 0.0527(12) Uani 1 1 d . . . . .
N2 N 0.2795(3) 0.5557(6) 0.3412(3) 0.0233(13) Uani 1 1 d . . . . .
N1 N 0.3451(3) 0.6877(5) 0.4515(3) 0.0206(12) Uani 1 1 d . . . . .
N3 N 0.1755(3) 0.5375(5) 0.4286(3) 0.0218(12) Uani 1 1 d . . . . .
C14 C 0.3355(4) 0.6623(7) 0.3762(4) 0.0220(15) Uani 1 1 d . . . . .
C15 C 0.3855(4) 0.7362(7) 0.3428(3) 0.0228(15) Uani 1 1 d . . . . .
C17 C 0.5123(4) 0.7511(8) 0.3416(4) 0.0341(17) Uani 1 1 d . . . . .
H17 H 0.566017 0.716346 0.361448 0.041 Uiso 1 1 calc R . . . .
C16 C 0.4638(4) 0.6864(7) 0.3720(4) 0.0242(15) Uani 1 1 d . . . . .
H16 H 0.484565 0.607459 0.413162 0.029 Uiso 1 1 calc R . . . .
C11 C 0.3873(4) 0.8155(7) 0.5112(3) 0.0228(15) Uani 1 1 d . . . . .
C13 C 0.4699(4) 0.7553(8) 0.5708(4) 0.0307(17) Uani 1 1 d . . . . .
H13A H 0.464453 0.657902 0.596758 0.046 Uiso 1 1 calc GR . . . .
H13B H 0.497425 0.836350 0.612274 0.046 Uiso 1 1 calc GR . . . .
H13C H 0.500912 0.732734 0.541821 0.046 Uiso 1 1 calc GR . . . .
C00F C 0.1622(4) 0.8417(7) 0.3368(4) 0.0296(16) Uani 1 1 d . . . . .
H00A H 0.209979 0.882285 0.383486 0.044 Uiso 1 1 calc GR . . . .
H00B H 0.124967 0.929442 0.310426 0.044 Uiso 1 1 calc GR . . . .
H00C H 0.177591 0.793286 0.298079 0.044 Uiso 1 1 calc GR . . . .
C20 C 0.3550(4) 0.8523(7) 0.2829(4) 0.0298(16) Uani 1 1 d . . . . .
H20 H 0.301131 0.886680 0.262570 0.036 Uiso 1 1 calc R . . . .
C12 C 0.3929(4) 0.9680(7) 0.4704(4) 0.0277(16) Uani 1 1 d . . . . .
H12A H 0.428593 0.951611 0.445960 0.042 Uiso 1 1 calc GR . . . .
H12B H 0.414064 1.053155 0.510732 0.042 Uiso 1 1 calc GR . . . .
H12C H 0.339560 0.997444 0.428092 0.042 Uiso 1 1 calc GR . . . .
C18 C 0.4816(4) 0.8658(8) 0.2826(4) 0.0362(18) Uani 1 1 d . . . . .
H18 H 0.514669 0.910502 0.261746 0.043 Uiso 1 1 calc R . . . .
C7 C 0.0361(4) 0.3739(9) 0.4316(4) 0.045(2) Uani 1 1 d . . . . .
H7A H 0.007115 0.474389 0.423310 0.067 Uiso 1 1 calc GR . . . .
H7B H 0.021342 0.302004 0.463901 0.067 Uiso 1 1 calc GR . . . .
H7C H 0.022194 0.325055 0.378875 0.067 Uiso 1 1 calc GR . . . .
C10 C 0.3397(4) 0.8506(8) 0.5570(4) 0.0335(17) Uani 1 1 d . . . . .
H10A H 0.286313 0.888999 0.518961 0.050 Uiso 1 1 calc GR . . . .
H10B H 0.367420 0.932029 0.598248 0.050 Uiso 1 1 calc GR . . . .
H10C H 0.334725 0.753383 0.583350 0.050 Uiso 1 1 calc GR . . . .
C19 C 0.4036(4) 0.9173(8) 0.2531(4) 0.0355(18) Uani 1 1 d . . . . .
H19 H 0.383398 0.997142 0.212458 0.043 Uiso 1 1 calc R . . . .
C9 C 0.0743(4) 0.8004(8) 0.4330(4) 0.0412(19) Uani 1 1 d . . . . .
H9A H 0.040553 0.729437 0.445797 0.062 Uiso 1 1 calc GR . . . .
H9B H 0.042748 0.891874 0.402171 0.062 Uiso 1 1 calc GR . . . .
H9C H 0.119312 0.837425 0.483380 0.062 Uiso 1 1 calc GR . . . .
C1 C 0.2565(4) 0.4611(8) 0.2651(4) 0.0342(18) Uani 1 1 d . . . . .
C5 C 0.0264(4) 0.6154(9) 0.2785(4) 0.047(2) Uani 1 1 d . . . . .
H5A H 0.044894 0.574924 0.240562 0.071 Uiso 1 1 calc GR . . . .
H5B H -0.011903 0.701747 0.252725 0.071 Uiso 1 1 calc GR . . . .
H5C H 0.000469 0.529501 0.293173 0.071 Uiso 1 1 calc GR . . . .
C8 C 0.1710(4) 0.5007(9) 0.5860(4) 0.0444(19) Uani 1 1 d . . . . .
H8A H 0.229182 0.511114 0.617584 0.067 Uiso 1 1 calc GR . . . .
H8B H 0.150898 0.431945 0.615101 0.067 Uiso 1 1 calc GR . . . .
H8C H 0.146204 0.605834 0.578400 0.067 Uiso 1 1 calc GR . . . .
C6 C 0.1938(5) 0.2140(8) 0.5013(4) 0.052(2) Uani 1 1 d . . . . .
H6A H 0.188508 0.174542 0.449433 0.078 Uiso 1 1 calc GR . . . .
H6B H 0.167518 0.140146 0.522121 0.078 Uiso 1 1 calc GR . . . .
H6C H 0.250579 0.222722 0.540253 0.078 Uiso 1 1 calc GR . . . .
C3 C 0.2186(5) 0.5688(9) 0.1913(4) 0.060(3) Uani 1 1 d . . . . .
H3A H 0.174021 0.627069 0.192049 0.091 Uiso 1 1 calc GR . . . .
H3B H 0.198857 0.504351 0.141859 0.091 Uiso 1 1 calc GR . . . .
H3C H 0.258667 0.644250 0.192260 0.091 Uiso 1 1 calc GR . . . .
C4 C 0.3283(4) 0.3769(10) 0.2679(5) 0.062(3) Uani 1 1 d . . . . .
H4A H 0.365844 0.455322 0.265945 0.093 Uiso 1 1 calc GR . . . .
H4B H 0.311106 0.305193 0.221256 0.093 Uiso 1 1 calc GR . . . .
H4C H 0.354758 0.315372 0.318137 0.093 Uiso 1 1 calc GR . . . .
C2 C 0.1947(5) 0.3424(9) 0.2608(5) 0.058(2) Uani 1 1 d . . . . .
H2A H 0.219830 0.264669 0.304604 0.088 Uiso 1 1 calc GR . . . .
H2B H 0.172310 0.287520 0.208378 0.088 Uiso 1 1 calc GR . . . .
H2C H 0.151878 0.397794 0.266466 0.088 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 F2 1.775(3) . ?
Ge1 F1 1.725(4) . ?
Ge1 N2 2.045(5) . ?
Ge1 N1 1.908(5) . ?
Ge1 N3 1.820(5) . ?
Ge1 C14 2.423(6) . ?
Si2 N3 1.742(5) . ?
Si2 C00F 1.848(6) . ?
Si2 C9 1.866(6) . ?
Si2 C5 1.858(7) . ?
Si1 N3 1.761(5) . ?
Si1 C7 1.866(7) . ?
Si1 C8 1.850(6) . ?
Si1 C6 1.858(7) . ?
N2 C14 1.307(7) . ?
N2 C1 1.502(7) . ?
N1 C14 1.343(7) . ?
N1 C11 1.486(7) . ?
C14 C15 1.485(8) . ?
C15 C16 1.381(8) . ?
C15 C20 1.391(8) . ?
C17 H17 0.9500 . ?
C17 C16 1.389(8) . ?
C17 C18 1.374(9) . ?
C16 H16 0.9500 . ?
C11 C13 1.521(8) . ?
C11 C12 1.520(8) . ?
C11 C10 1.525(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C00F H00A 0.9800 . ?
C00F H00B 0.9800 . ?
C00F H00C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C19 1.384(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.381(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C19 H19 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C1 C3 1.521(9) . ?
C1 C4 1.508(9) . ?
C1 C2 1.508(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 Ge1 N2 155.00(19) . . ?
F2 Ge1 N1 94.95(19) . . ?
F2 Ge1 N3 98.57(19) . . ?
F2 Ge1 C14 125.4(2) . . ?
F1 Ge1 F2 88.96(19) . . ?
F1 Ge1 N2 86.66(19) . . ?
F1 Ge1 N1 118.0(2) . . ?
F1 Ge1 N3 117.2(2) . . ?
F1 Ge1 C14 100.9(2) . . ?
N2 Ge1 C14 32.64(18) . . ?
N1 Ge1 N2 65.85(19) . . ?
N1 Ge1 C14 33.54(19) . . ?
N3 Ge1 N2 105.3(2) . . ?
N3 Ge1 N1 123.2(2) . . ?
N3 Ge1 C14 122.1(2) . . ?
N3 Si2 C00F 114.8(3) . . ?
N3 Si2 C9 109.5(3) . . ?
N3 Si2 C5 111.7(3) . . ?
C00F Si2 C9 106.0(3) . . ?
C00F Si2 C5 106.3(3) . . ?
C5 Si2 C9 108.2(4) . . ?
N3 Si1 C7 110.9(3) . . ?
N3 Si1 C8 111.3(3) . . ?
N3 Si1 C6 111.3(3) . . ?
C8 Si1 C7 108.6(3) . . ?
C8 Si1 C6 109.1(3) . . ?
C6 Si1 C7 105.3(3) . . ?
C14 N2 Ge1 89.8(4) . . ?
C14 N2 C1 130.5(5) . . ?
C1 N2 Ge1 134.8(4) . . ?
C14 N1 Ge1 94.8(4) . . ?
C14 N1 C11 131.5(5) . . ?
C11 N1 Ge1 133.6(4) . . ?
Si2 N3 Ge1 124.3(3) . . ?
Si2 N3 Si1 120.2(3) . . ?
Si1 N3 Ge1 114.6(3) . . ?
N2 C14 Ge1 57.6(3) . . ?
N2 C14 N1 108.6(5) . . ?
N2 C14 C15 127.0(5) . . ?
N1 C14 Ge1 51.7(3) . . ?
N1 C14 C15 124.3(6) . . ?
C15 C14 Ge1 168.2(4) . . ?
C16 C15 C14 118.5(5) . . ?
C16 C15 C20 120.1(6) . . ?
C20 C15 C14 121.4(6) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C18 C17 C16 119.2(6) . . ?
C15 C16 C17 120.3(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
N1 C11 C13 108.5(5) . . ?
N1 C11 C12 112.0(5) . . ?
N1 C11 C10 107.9(5) . . ?
C13 C11 C10 109.0(5) . . ?
C12 C11 C13 111.3(5) . . ?
C12 C11 C10 108.0(5) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C00F H00A 109.5 . . ?
Si2 C00F H00B 109.5 . . ?
Si2 C00F H00C 109.5 . . ?
H00A C00F H00B 109.5 . . ?
H00A C00F H00C 109.5 . . ?
H00B C00F H00C 109.5 . . ?
C15 C20 H20 120.3 . . ?
C19 C20 C15 119.5(6) . . ?
C19 C20 H20 120.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.1(6) . . ?
C19 C18 H18 119.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C20 C19 H19 120.1 . . ?
C18 C19 C20 119.9(6) . . ?
C18 C19 H19 120.1 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C1 C3 110.2(5) . . ?
N2 C1 C4 110.7(5) . . ?
N2 C1 C2 106.4(5) . . ?
C4 C1 C3 110.5(6) . . ?
C2 C1 C3 108.5(6) . . ?
C2 C1 C4 110.5(6) . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_RINTA01_6                   
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The crystal quality is very poor hence data quality is not great
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 2076691'
loop_
_audit_author_name
_audit_author_address
'NASRINA PARVIN'
;IISER Pune
India
;
_audit_update_record             
;
2021-04-11 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_audit_creation_date             2021-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H41 F2 N3 Si2 Sn'
_chemical_formula_sum            'C21 H41 F2 N3 Si2 Sn'
_chemical_formula_weight         548.44
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.489(8)
_cell_length_b                   8.832(4)
_cell_length_c                   18.866(8)
_cell_angle_alpha                90
_cell_angle_beta                 118.897(12)
_cell_angle_gamma                90
_cell_volume                     2697(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.24
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.857
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0925 before and 0.0680 after correction. The Ratio of minimum to maximum transmission is 0.9281. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1079
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            121073
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.515
_diffrn_reflns_theta_min         2.466
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4757
_reflns_number_total             7435
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.480
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         7435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0429P)²+7.9270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1276
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C7(H7), C4(H4), C6(H6)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C14(H14A,H14B,
 H14C), C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C15(H15A,H15B,H15C), C11(H11A,
 H11B,H11C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C10(H10A,H10B,H10C),
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.27228(2) 0.52478(3) 0.41842(2) 0.03573(10) Uani 1 1 d . . . . .
Si1 Si 0.10227(7) 0.33094(14) 0.36635(7) 0.0323(3) Uani 1 1 d . . . . .
Si2 Si 0.13600(9) 0.61663(15) 0.46898(8) 0.0444(3) Uani 1 1 d . . . . .
F2 F 0.2848(2) 0.7493(3) 0.3833(2) 0.0762(11) Uani 1 1 d . . . . .
F1 F 0.34454(16) 0.6083(4) 0.53446(17) 0.0678(10) Uani 1 1 d . . . . .
N3 N 0.1621(2) 0.4917(4) 0.4126(2) 0.0314(8) Uani 1 1 d . . . . .
N2 N 0.2813(2) 0.4350(4) 0.31689(19) 0.0292(7) Uani 1 1 d . . . . .
N1 N 0.3504(2) 0.3342(4) 0.4373(2) 0.0326(8) Uani 1 1 d . . . . .
C1 C 0.3380(2) 0.3339(4) 0.3618(2) 0.0279(8) Uani 1 1 d . . . . .
C21 C 0.1574(3) 0.1914(5) 0.3361(3) 0.0402(11) Uani 1 1 d . . . . .
H21A H 0.166579 0.234749 0.293323 0.060 Uiso 1 1 calc GR . . . .
H21B H 0.123960 0.099301 0.316001 0.060 Uiso 1 1 calc GR . . . .
H21C H 0.210657 0.166392 0.383051 0.060 Uiso 1 1 calc GR . . . .
C5 C 0.4717(3) 0.0624(6) 0.2782(3) 0.0507(13) Uani 1 1 d . . . . .
H5 H 0.501440 0.003280 0.258906 0.061 Uiso 1 1 calc R . . . .
C19 C 0.0740(3) 0.2289(6) 0.4362(3) 0.0530(13) Uani 1 1 d . . . . .
H19A H 0.124354 0.197748 0.484849 0.080 Uiso 1 1 calc GR . . . .
H19B H 0.041071 0.139210 0.408825 0.080 Uiso 1 1 calc GR . . . .
H19C H 0.041633 0.296212 0.451428 0.080 Uiso 1 1 calc GR . . . .
C20 C 0.0046(3) 0.3794(7) 0.2735(3) 0.0529(13) Uani 1 1 d . . . . .
H20A H -0.031007 0.438105 0.288384 0.079 Uiso 1 1 calc GR . . . .
H20B H -0.023806 0.286093 0.246051 0.079 Uiso 1 1 calc GR . . . .
H20C H 0.017201 0.439469 0.237159 0.079 Uiso 1 1 calc GR . . . .
C8 C 0.4003(3) 0.2306(6) 0.5065(3) 0.0443(12) Uani 1 1 d . . . . .
C2 C 0.3839(3) 0.2358(4) 0.3329(2) 0.0301(9) Uani 1 1 d . . . . .
C3 C 0.3499(3) 0.1040(5) 0.2907(3) 0.0404(10) Uani 1 1 d . . . . .
H3 H 0.296626 0.072465 0.280743 0.048 Uiso 1 1 calc R . . . .
C12 C 0.2553(3) 0.4912(5) 0.2334(3) 0.0401(11) Uani 1 1 d . . . . .
C7 C 0.4624(3) 0.2789(5) 0.3486(3) 0.0395(10) Uani 1 1 d . . . . .
H7 H 0.486489 0.368679 0.378564 0.047 Uiso 1 1 calc R . . . .
C14 C 0.1734(3) 0.5712(7) 0.2061(4) 0.0648(17) Uani 1 1 d . . . . .
H14A H 0.133821 0.500514 0.208551 0.097 Uiso 1 1 calc GR . . . .
H14B H 0.152059 0.607139 0.150416 0.097 Uiso 1 1 calc GR . . . .
H14C H 0.181529 0.657562 0.241823 0.097 Uiso 1 1 calc GR . . . .
C9 C 0.3608(5) 0.2382(9) 0.5613(3) 0.087(2) Uani 1 1 d . . . . .
H9A H 0.364121 0.342086 0.580872 0.131 Uiso 1 1 calc GR . . . .
H9B H 0.390194 0.169974 0.607441 0.131 Uiso 1 1 calc GR . . . .
H9C H 0.302748 0.207481 0.530562 0.131 Uiso 1 1 calc GR . . . .
C18 C 0.0211(4) 0.6372(8) 0.4206(4) 0.0698(18) Uani 1 1 d . . . . .
H18A H -0.000306 0.675945 0.365379 0.105 Uiso 1 1 calc GR . . . .
H18B H 0.007317 0.708038 0.452216 0.105 Uiso 1 1 calc GR . . . .
H18C H -0.003724 0.538311 0.418849 0.105 Uiso 1 1 calc GR . . . .
C15 C 0.2404(5) 0.3639(8) 0.1739(3) 0.094(3) Uani 1 1 d . . . . .
H15A H 0.293511 0.321605 0.183903 0.141 Uiso 1 1 calc GR . . . .
H15B H 0.210680 0.403238 0.118521 0.141 Uiso 1 1 calc GR . . . .
H15C H 0.207376 0.284446 0.180943 0.141 Uiso 1 1 calc GR . . . .
C4 C 0.3939(4) 0.0169(6) 0.2628(3) 0.0498(13) Uani 1 1 d . . . . .
H4 H 0.370537 -0.073555 0.233288 0.060 Uiso 1 1 calc R . . . .
C11 C 0.3965(3) 0.0671(5) 0.4808(3) 0.0484(12) Uani 1 1 d . . . . .
H11A H 0.338921 0.039034 0.444272 0.073 Uiso 1 1 calc GR . . . .
H11B H 0.419057 0.001763 0.528736 0.073 Uiso 1 1 calc GR . . . .
H11C H 0.429010 0.054649 0.452769 0.073 Uiso 1 1 calc GR . . . .
C6 C 0.5060(3) 0.1915(6) 0.3209(3) 0.0478(12) Uani 1 1 d . . . . .
H6 H 0.559649 0.221620 0.331736 0.057 Uiso 1 1 calc R . . . .
C17 C 0.1757(4) 0.5449(6) 0.5738(3) 0.0605(16) Uani 1 1 d . . . . .
H17A H 0.150111 0.446916 0.572252 0.091 Uiso 1 1 calc GR . . . .
H17B H 0.162162 0.617222 0.605002 0.091 Uiso 1 1 calc GR . . . .
H17C H 0.235782 0.532671 0.599386 0.091 Uiso 1 1 calc GR . . . .
C16 C 0.1785(4) 0.8101(6) 0.4739(4) 0.0686(18) Uani 1 1 d . . . . .
H16A H 0.238869 0.807409 0.506470 0.103 Uiso 1 1 calc GR . . . .
H16B H 0.155997 0.879894 0.498659 0.103 Uiso 1 1 calc GR . . . .
H16C H 0.163066 0.844810 0.419009 0.103 Uiso 1 1 calc GR . . . .
C10 C 0.4899(3) 0.2833(7) 0.5501(3) 0.0694(18) Uani 1 1 d . . . . .
H10A H 0.513236 0.275877 0.513351 0.104 Uiso 1 1 calc GR . . . .
H10B H 0.521675 0.219329 0.597610 0.104 Uiso 1 1 calc GR . . . .
H10C H 0.492272 0.388739 0.567298 0.104 Uiso 1 1 calc GR . . . .
C13 C 0.3189(4) 0.5969(8) 0.2346(4) 0.0726(19) Uani 1 1 d . . . . .
H13A H 0.325405 0.683115 0.269874 0.109 Uiso 1 1 calc GR . . . .
H13B H 0.301252 0.633391 0.179544 0.109 Uiso 1 1 calc GR . . . .
H13C H 0.371714 0.543624 0.255036 0.109 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 F2 2.138(3) . ?
Sn1 F1 2.072(3) . ?
Sn1 N3 2.008(4) . ?
Sn1 N2 2.153(3) . ?
Sn1 N1 2.133(3) . ?
Sn1 C1 2.592(4) . ?
Si1 N3 1.752(4) . ?
Si1 C21 1.856(4) . ?
Si1 C19 1.867(5) . ?
Si1 C20 1.858(5) . ?
Si2 N3 1.754(3) . ?
Si2 C18 1.871(6) . ?
Si2 C17 1.857(5) . ?
Si2 C16 1.865(6) . ?
N2 C1 1.326(5) . ?
N2 C12 1.493(5) . ?
N1 C1 1.330(5) . ?
N1 C8 1.492(5) . ?
C1 C2 1.488(5) . ?
C5 C4 1.381(8) . ?
C5 C6 1.363(7) . ?
C8 C9 1.529(7) . ?
C8 C11 1.514(7) . ?
C8 C10 1.522(7) . ?
C2 C3 1.378(6) . ?
C2 C7 1.388(6) . ?
C3 C4 1.396(6) . ?
C12 C14 1.517(7) . ?
C12 C15 1.517(7) . ?
C12 C13 1.493(7) . ?
C7 C6 1.387(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 Sn1 N2 89.98(12) . . ?
F2 Sn1 C1 109.47(11) . . ?
F1 Sn1 F2 83.45(15) . . ?
F1 Sn1 N2 141.59(12) . . ?
F1 Sn1 N1 93.75(12) . . ?
F1 Sn1 C1 118.40(12) . . ?
N3 Sn1 F2 112.13(13) . . ?
N3 Sn1 F1 103.21(13) . . ?
N3 Sn1 N2 114.24(13) . . ?
N3 Sn1 N1 118.77(14) . . ?
N3 Sn1 C1 123.27(13) . . ?
N2 Sn1 C1 30.71(12) . . ?
N1 Sn1 F2 128.18(13) . . ?
N1 Sn1 N2 61.38(12) . . ?
N1 Sn1 C1 30.79(12) . . ?
N3 Si1 C21 112.56(18) . . ?
N3 Si1 C19 111.4(2) . . ?
N3 Si1 C20 112.0(2) . . ?
C21 Si1 C19 106.2(2) . . ?
C21 Si1 C20 106.9(2) . . ?
C20 Si1 C19 107.5(3) . . ?
N3 Si2 C18 110.2(2) . . ?
N3 Si2 C17 110.4(2) . . ?
N3 Si2 C16 111.9(2) . . ?
C17 Si2 C18 108.9(3) . . ?
C17 Si2 C16 108.7(3) . . ?
C16 Si2 C18 106.7(3) . . ?
Si1 N3 Sn1 121.63(17) . . ?
Si1 N3 Si2 121.3(2) . . ?
Si2 N3 Sn1 116.38(19) . . ?
C1 N2 Sn1 93.3(2) . . ?
C1 N2 C12 130.6(3) . . ?
C12 N2 Sn1 133.9(3) . . ?
C1 N1 Sn1 94.0(2) . . ?
C1 N1 C8 130.4(3) . . ?
C8 N1 Sn1 135.5(3) . . ?
N2 C1 Sn1 56.0(2) . . ?
N2 C1 N1 110.9(3) . . ?
N2 C1 C2 125.0(4) . . ?
N1 C1 Sn1 55.2(2) . . ?
N1 C1 C2 124.1(4) . . ?
C2 C1 Sn1 173.6(3) . . ?
C6 C5 C4 120.5(4) . . ?
N1 C8 C9 105.5(4) . . ?
N1 C8 C11 113.1(4) . . ?
N1 C8 C10 109.7(4) . . ?
C11 C8 C9 107.1(5) . . ?
C11 C8 C10 109.6(4) . . ?
C10 C8 C9 111.8(5) . . ?
C3 C2 C1 121.4(4) . . ?
C3 C2 C7 119.6(4) . . ?
C7 C2 C1 119.0(4) . . ?
C2 C3 C4 119.8(5) . . ?
N2 C12 C14 105.8(4) . . ?
N2 C12 C15 112.6(4) . . ?
N2 C12 C13 110.1(4) . . ?
C14 C12 C15 107.4(5) . . ?
C13 C12 C14 111.3(5) . . ?
C13 C12 C15 109.6(5) . . ?
C6 C7 C2 120.3(4) . . ?
C5 C4 C3 119.9(5) . . ?
C5 C6 C7 120.0(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2076690'
loop_
_audit_author_name
_audit_author_address
'NASRINA PARVIN'
;IISER Pune
India
;
_audit_update_record             
;
2021-04-11 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_audit_creation_date             2021-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H41 B F3 Ge N3 O Si2'
_chemical_formula_sum            'C21 H41 B F3 Ge N3 O Si2'
_chemical_formula_weight         548.15
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   8.74(2)
_cell_length_b                   17.01(4)
_cell_length_c                   18.55(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.21(9)
_cell_angle_gamma                90
_cell_volume                     2748(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.85
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.836
_exptl_absorpt_coefficient_mu    1.240
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1393 before and 0.0972 after correction. The Ratio of minimum to maximum transmission is 0.7561. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2063
_diffrn_reflns_av_unetI/netI     0.1343
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            71335
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.205
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6457
_reflns_number_total             9677
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 
;
 Flack x determined using 2301 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.072(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         9677
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0675
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+7.3952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1409
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.67315(13) 0.41689(8) 0.44610(7) 0.0262(3) Uani 1 1 d . . . . .
Ge2 Ge 0.27381(13) 0.96109(8) 0.56390(7) 0.0243(3) Uani 1 1 d . . . . .
Si1 Si 0.4220(4) 0.3075(2) 0.3735(2) 0.0312(9) Uani 1 1 d . . . . .
Si2 Si 0.6259(4) 0.4113(2) 0.28290(19) 0.0307(9) Uani 1 1 d . . . . .
Si3 Si 0.2484(4) 1.0607(2) 0.69446(19) 0.0321(10) Uani 1 1 d . . . . .
Si4 Si 0.4653(4) 0.9162(2) 0.70748(19) 0.0328(9) Uani 1 1 d . . . . .
F1 F 1.0541(10) 0.5263(7) 0.4452(5) 0.086(4) Uani 1 1 d . . . . .
F2 F 0.9055(9) 0.5160(5) 0.5387(4) 0.046(2) Uani 1 1 d . . . . .
F3 F 0.8555(13) 0.6054(5) 0.4516(5) 0.080(3) Uani 1 1 d . . . . .
F4 F 0.1881(10) 1.1101(4) 0.4429(4) 0.047(2) Uani 1 1 d . . . . .
F5 F -0.0578(8) 1.0772(5) 0.4566(4) 0.050(2) Uani 1 1 d . . . . .
F6 F 0.1034(10) 0.9892(5) 0.4132(4) 0.049(2) Uani 1 1 d . . . . .
O1 O 0.8110(10) 0.4775(5) 0.4221(4) 0.037(2) Uani 1 1 d . . . . .
O2 O 0.1335(10) 1.0243(5) 0.5356(4) 0.031(2) Uani 1 1 d . . . . .
N1 N 0.5708(13) 0.4505(6) 0.5276(6) 0.029(3) Uani 1 1 d . . . . .
N2 N 0.7321(11) 0.3539(6) 0.5288(5) 0.025(2) Uani 1 1 d . . . . .
N3 N 0.5668(11) 0.3774(6) 0.3676(5) 0.025(3) Uani 1 1 d . . . . .
N4 N 0.3360(11) 0.9792(6) 0.6576(5) 0.025(3) Uani 1 1 d . . . . .
N5 N 0.4215(11) 0.9388(6) 0.4985(5) 0.023(2) Uani 1 1 d . . . . .
N6 N 0.2425(11) 0.8584(6) 0.5240(5) 0.025(2) Uani 1 1 d . . . . .
C1 C 0.6448(14) 0.3974(7) 0.5690(7) 0.025(3) Uani 1 1 d . . . . .
C2 C 0.8580(16) 0.2973(8) 0.5479(7) 0.035(3) Uani 1 1 d . . . . .
C3 C 0.9147(19) 0.2747(10) 0.4767(8) 0.066(6) Uani 1 1 d . . . . .
H3A H 0.8287 0.2548 0.4442 0.098 Uiso 1 1 calc GR . . . .
H3B H 0.9931 0.2337 0.4845 0.098 Uiso 1 1 calc GR . . . .
H3C H 0.9592 0.3208 0.4549 0.098 Uiso 1 1 calc GR . . . .
C4 C 0.8010(17) 0.2265(8) 0.5859(7) 0.044(4) Uani 1 1 d . . . . .
H4A H 0.7623 0.2428 0.6316 0.066 Uiso 1 1 calc GR . . . .
H4B H 0.8854 0.1890 0.5959 0.066 Uiso 1 1 calc GR . . . .
H4C H 0.7180 0.2014 0.5550 0.066 Uiso 1 1 calc GR . . . .
C5 C 0.9860(17) 0.3374(10) 0.5958(10) 0.066(5) Uani 1 1 d . . . . .
H5A H 1.0242 0.3827 0.5702 0.099 Uiso 1 1 calc GR . . . .
H5B H 1.0701 0.3000 0.6073 0.099 Uiso 1 1 calc GR . . . .
H5C H 0.9460 0.3551 0.6407 0.099 Uiso 1 1 calc GR . . . .
C6 C 0.6284(15) 0.3865(8) 0.6485(7) 0.031(3) Uani 1 1 d . . . . .
C7 C 0.7053(18) 0.4352(8) 0.6989(8) 0.044(4) Uani 1 1 d . . . . .
H7 H 0.7777 0.4723 0.6843 0.053 Uiso 1 1 calc R . . . .
C8 C 0.6768(18) 0.4298(9) 0.7707(7) 0.050(4) Uani 1 1 d . . . . .
H8 H 0.7299 0.4631 0.8056 0.060 Uiso 1 1 calc R . . . .
C9 C 0.5717(17) 0.3764(9) 0.7916(7) 0.047(4) Uani 1 1 d . . . . .
H9 H 0.5517 0.3736 0.8411 0.056 Uiso 1 1 calc R . . . .
C10 C 0.4950(18) 0.3270(9) 0.7420(8) 0.052(4) Uani 1 1 d . . . . .
H10 H 0.4250 0.2888 0.7569 0.062 Uiso 1 1 calc R . . . .
C11 C 0.5225(16) 0.3342(9) 0.6683(7) 0.039(4) Uani 1 1 d . . . . .
H11 H 0.4670 0.3026 0.6327 0.047 Uiso 1 1 calc R . . . .
C12 C 0.4646(14) 0.5144(7) 0.5397(7) 0.029(3) Uani 1 1 d . . . . .
C13 C 0.5537(16) 0.5795(8) 0.5806(8) 0.045(4) Uani 1 1 d . . . . .
H13A H 0.5814 0.5628 0.6306 0.068 Uiso 1 1 calc GR . . . .
H13B H 0.4901 0.6269 0.5804 0.068 Uiso 1 1 calc GR . . . .
H13C H 0.6473 0.5908 0.5571 0.068 Uiso 1 1 calc GR . . . .
C14 C 0.3326(15) 0.4890(9) 0.5806(8) 0.043(4) Uani 1 1 d . . . . .
H14A H 0.2900 0.4397 0.5602 0.064 Uiso 1 1 calc GR . . . .
H14B H 0.2529 0.5297 0.5768 0.064 Uiso 1 1 calc GR . . . .
H14C H 0.3688 0.4810 0.6316 0.064 Uiso 1 1 calc GR . . . .
C15 C 0.4044(16) 0.5423(8) 0.4637(7) 0.039(4) Uani 1 1 d . . . . .
H15A H 0.4913 0.5566 0.4365 0.059 Uiso 1 1 calc GR . . . .
H15B H 0.3381 0.5882 0.4677 0.059 Uiso 1 1 calc GR . . . .
H15C H 0.3455 0.5000 0.4384 0.059 Uiso 1 1 calc GR . . . .
C16 C 0.3945(16) 0.2823(8) 0.4693(7) 0.039(4) Uani 1 1 d . . . . .
H16A H 0.4914 0.2628 0.4935 0.059 Uiso 1 1 calc GR . . . .
H16B H 0.3154 0.2416 0.4704 0.059 Uiso 1 1 calc GR . . . .
H16C H 0.3621 0.3294 0.4944 0.059 Uiso 1 1 calc GR . . . .
C17 C 0.2319(17) 0.3435(9) 0.3360(8) 0.053(4) Uani 1 1 d . . . . .
H17A H 0.2045 0.3905 0.3625 0.079 Uiso 1 1 calc GR . . . .
H17B H 0.1547 0.3025 0.3408 0.079 Uiso 1 1 calc GR . . . .
H17C H 0.2356 0.3566 0.2847 0.079 Uiso 1 1 calc GR . . . .
C18 C 0.4743(18) 0.2160(8) 0.3300(8) 0.053(4) Uani 1 1 d . . . . .
H18A H 0.4714 0.2241 0.2776 0.080 Uiso 1 1 calc GR . . . .
H18B H 0.4014 0.1746 0.3402 0.080 Uiso 1 1 calc GR . . . .
H18C H 0.5782 0.2004 0.3489 0.080 Uiso 1 1 calc GR . . . .
C19 C 0.6190(16) 0.5175(8) 0.2757(7) 0.038(4) Uani 1 1 d . . . . .
H19A H 0.5285 0.5372 0.2975 0.058 Uiso 1 1 calc GR . . . .
H19B H 0.6128 0.5327 0.2245 0.058 Uiso 1 1 calc GR . . . .
H19C H 0.7120 0.5400 0.3011 0.058 Uiso 1 1 calc GR . . . .
C20 C 0.8205(17) 0.3745(9) 0.2716(8) 0.050(4) Uani 1 1 d . . . . .
H20A H 0.8935 0.3972 0.3091 0.075 Uiso 1 1 calc GR . . . .
H20B H 0.8498 0.3896 0.2238 0.075 Uiso 1 1 calc GR . . . .
H20C H 0.8217 0.3171 0.2759 0.075 Uiso 1 1 calc GR . . . .
C21 C 0.4927(18) 0.3740(10) 0.2068(7) 0.051(4) Uani 1 1 d . . . . .
H21A H 0.5101 0.3176 0.2004 0.076 Uiso 1 1 calc GR . . . .
H21B H 0.5113 0.4020 0.1623 0.076 Uiso 1 1 calc GR . . . .
H21C H 0.3863 0.3827 0.2177 0.076 Uiso 1 1 calc GR . . . .
B22 B 0.0897(17) 1.0508(9) 0.4602(8) 0.025(4) Uani 1 1 d . . . . .
C23 C 0.3379(17) 1.0833(9) 0.7872(7) 0.045(4) Uani 1 1 d . . . . .
H23A H 0.3401 1.0356 0.8169 0.068 Uiso 1 1 calc GR . . . .
H23B H 0.2776 1.1239 0.8092 0.068 Uiso 1 1 calc GR . . . .
H23C H 0.4430 1.1022 0.7843 0.068 Uiso 1 1 calc GR . . . .
C24 C 0.2813(17) 1.1504(8) 0.6418(7) 0.045(4) Uani 1 1 d . . . . .
H24A H 0.3908 1.1549 0.6350 0.067 Uiso 1 1 calc GR . . . .
H24B H 0.2486 1.1966 0.6680 0.067 Uiso 1 1 calc GR . . . .
H24C H 0.2220 1.1472 0.5945 0.067 Uiso 1 1 calc GR . . . .
C25 C 0.0424(15) 1.0411(9) 0.6984(7) 0.043(4) Uani 1 1 d . . . . .
H25A H -0.0075 1.0361 0.6492 0.065 Uiso 1 1 calc GR . . . .
H25B H -0.0043 1.0846 0.7232 0.065 Uiso 1 1 calc GR . . . .
H25C H 0.0294 0.9922 0.7250 0.065 Uiso 1 1 calc GR . . . .
C26 C 0.3696(18) 0.8716(9) 0.7817(7) 0.049(4) Uani 1 1 d . . . . .
H26A H 0.3426 0.9128 0.8153 0.074 Uiso 1 1 calc GR . . . .
H26B H 0.4391 0.8338 0.8076 0.074 Uiso 1 1 calc GR . . . .
H26C H 0.2762 0.8446 0.7619 0.074 Uiso 1 1 calc GR . . . .
C27 C 0.5277(18) 0.8333(9) 0.6527(7) 0.048(4) Uani 1 1 d . . . . .
H27A H 0.4388 0.8005 0.6370 0.072 Uiso 1 1 calc GR . . . .
H27B H 0.6038 0.8018 0.6820 0.072 Uiso 1 1 calc GR . . . .
H27C H 0.5735 0.8538 0.6103 0.072 Uiso 1 1 calc GR . . . .
C28 C 0.6425(15) 0.9705(9) 0.7379(7) 0.045(4) Uani 1 1 d . . . . .
H28A H 0.6904 0.9900 0.6956 0.068 Uiso 1 1 calc GR . . . .
H28B H 0.7140 0.9353 0.7659 0.068 Uiso 1 1 calc GR . . . .
H28C H 0.6170 1.0149 0.7682 0.068 Uiso 1 1 calc GR . . . .
C29 C 0.5517(13) 0.9814(8) 0.4708(7) 0.029(3) Uani 1 1 d . . . . .
C30 C 0.5631(17) 1.0578(8) 0.5116(8) 0.047(4) Uani 1 1 d . . . . .
H30A H 0.4682 1.0879 0.5008 0.070 Uiso 1 1 calc GR . . . .
H30B H 0.6503 1.0882 0.4969 0.070 Uiso 1 1 calc GR . . . .
H30C H 0.5782 1.0472 0.5636 0.070 Uiso 1 1 calc GR . . . .
C31 C 0.5182(18) 0.9989(9) 0.3897(7) 0.050(4) Uani 1 1 d . . . . .
H31A H 0.5113 0.9494 0.3626 0.074 Uiso 1 1 calc GR . . . .
H31B H 0.6012 1.0311 0.3732 0.074 Uiso 1 1 calc GR . . . .
H31C H 0.4208 1.0274 0.3815 0.074 Uiso 1 1 calc GR . . . .
C32 C 0.6987(15) 0.9355(9) 0.4843(9) 0.051(4) Uani 1 1 d . . . . .
H32A H 0.7183 0.9246 0.5362 0.077 Uiso 1 1 calc GR . . . .
H32B H 0.7840 0.9663 0.4681 0.077 Uiso 1 1 calc GR . . . .
H32C H 0.6896 0.8859 0.4575 0.077 Uiso 1 1 calc GR . . . .
C33 C 0.3569(14) 0.8700(7) 0.4816(6) 0.020(3) Uani 1 1 d . . . . .
C34 C 0.1202(13) 0.7990(7) 0.5234(6) 0.026(3) Uani 1 1 d . . . . .
C35 C 0.0268(15) 0.8216(8) 0.5853(7) 0.037(4) Uani 1 1 d . . . . .
H35A H 0.0939 0.8230 0.6305 0.056 Uiso 1 1 calc GR . . . .
H35B H -0.0548 0.7828 0.5893 0.056 Uiso 1 1 calc GR . . . .
H35C H -0.0190 0.8736 0.5759 0.056 Uiso 1 1 calc GR . . . .
C36 C 0.1873(16) 0.7190(8) 0.5358(8) 0.045(4) Uani 1 1 d . . . . .
H36A H 0.2509 0.7060 0.4966 0.068 Uiso 1 1 calc GR . . . .
H36B H 0.1044 0.6804 0.5369 0.068 Uiso 1 1 calc GR . . . .
H36C H 0.2508 0.7181 0.5822 0.068 Uiso 1 1 calc GR . . . .
C37 C 0.0160(16) 0.8015(9) 0.4510(7) 0.042(4) Uani 1 1 d . . . . .
H37A H -0.0088 0.8562 0.4383 0.063 Uiso 1 1 calc GR . . . .
H37B H -0.0790 0.7724 0.4564 0.063 Uiso 1 1 calc GR . . . .
H37C H 0.0701 0.7773 0.4126 0.063 Uiso 1 1 calc GR . . . .
C38 C 0.4019(15) 0.8168(8) 0.4234(6) 0.028(3) Uani 1 1 d . . . . .
C39 C 0.3309(18) 0.8270(9) 0.3541(8) 0.044(4) Uani 1 1 d . . . . .
H39 H 0.2523 0.8649 0.3438 0.053 Uiso 1 1 calc R . . . .
C40 C 0.382(2) 0.7780(10) 0.3000(7) 0.053(5) Uani 1 1 d . . . . .
H40 H 0.3349 0.7827 0.2519 0.064 Uiso 1 1 calc R . . . .
C41 C 0.492(2) 0.7255(10) 0.3139(9) 0.057(5) Uani 1 1 d . . . . .
H41 H 0.5223 0.6933 0.2759 0.069 Uiso 1 1 calc R . . . .
C42 C 0.5655(17) 0.7169(8) 0.3831(8) 0.043(4) Uani 1 1 d . . . . .
H42 H 0.6471 0.6804 0.3927 0.052 Uiso 1 1 calc R . . . .
C43 C 0.5156(16) 0.7631(8) 0.4376(7) 0.037(4) Uani 1 1 d . . . . .
H43 H 0.5614 0.7572 0.4857 0.044 Uiso 1 1 calc R . . . .
B1 B 0.9089(18) 0.5325(11) 0.4636(8) 0.034(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 O1 1.677(9) . ?
Ge1 N1 1.913(11) . ?
Ge1 N2 1.904(10) . ?
Ge1 N3 1.786(9) . ?
Ge1 C1 2.340(13) . ?
Ge2 O2 1.680(9) . ?
Ge2 N4 1.799(10) . ?
Ge2 N5 1.889(10) . ?
Ge2 N6 1.907(11) . ?
Ge2 C33 2.336(12) . ?
Si1 N3 1.748(11) . ?
Si1 C16 1.865(13) . ?
Si1 C17 1.847(15) . ?
Si1 C18 1.830(14) . ?
Si2 N3 1.793(10) . ?
Si2 C19 1.811(15) . ?
Si2 C20 1.842(14) . ?
Si2 C21 1.859(15) . ?
Si3 N4 1.753(11) . ?
Si3 C23 1.864(13) . ?
Si3 C24 1.848(14) . ?
Si3 C25 1.839(14) . ?
Si4 N4 1.760(11) . ?
Si4 C26 1.838(15) . ?
Si4 C27 1.848(15) . ?
Si4 C28 1.847(14) . ?
F1 B1 1.348(18) . ?
F2 B1 1.425(16) . ?
F3 B1 1.337(19) . ?
F4 B22 1.382(16) . ?
F5 B22 1.361(17) . ?
F6 B22 1.375(17) . ?
O1 B1 1.443(18) . ?
O2 B22 1.486(16) . ?
N1 C1 1.317(15) . ?
N1 C12 1.461(16) . ?
N2 C1 1.338(15) . ?
N2 C2 1.481(16) . ?
N5 C29 1.480(15) . ?
N5 C33 1.325(15) . ?
N6 C33 1.342(15) . ?
N6 C34 1.471(15) . ?
C1 C6 1.505(16) . ?
C2 C3 1.502(18) . ?
C2 C4 1.504(18) . ?
C2 C5 1.526(19) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.378(18) . ?
C6 C11 1.359(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.37(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.38(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.415(18) . ?
C11 H11 0.9500 . ?
C12 C13 1.517(18) . ?
C12 C14 1.501(18) . ?
C12 C15 1.534(17) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.503(18) . ?
C29 C31 1.535(17) . ?
C29 C32 1.505(17) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C38 1.490(16) . ?
C34 C35 1.517(17) . ?
C34 C36 1.492(18) . ?
C34 C37 1.553(17) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.387(18) . ?
C38 C43 1.358(18) . ?
C39 H39 0.9500 . ?
C39 C40 1.41(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.32(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.39(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.381(17) . ?
C43 H43 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ge1 N1 115.2(5) . . ?
O1 Ge1 N2 114.3(4) . . ?
O1 Ge1 N3 110.4(4) . . ?
O1 Ge1 C1 119.2(4) . . ?
N1 Ge1 C1 34.3(4) . . ?
N2 Ge1 N1 69.1(5) . . ?
N2 Ge1 C1 34.9(4) . . ?
N3 Ge1 N1 120.7(5) . . ?
N3 Ge1 N2 121.9(5) . . ?
N3 Ge1 C1 130.4(4) . . ?
O2 Ge2 N4 109.9(4) . . ?
O2 Ge2 N5 116.7(4) . . ?
O2 Ge2 N6 113.0(4) . . ?
O2 Ge2 C33 118.8(4) . . ?
N4 Ge2 N5 119.4(4) . . ?
N4 Ge2 N6 123.5(4) . . ?
N4 Ge2 C33 131.3(4) . . ?
N5 Ge2 N6 69.5(4) . . ?
N5 Ge2 C33 34.5(4) . . ?
N6 Ge2 C33 35.1(4) . . ?
N3 Si1 C16 111.9(5) . . ?
N3 Si1 C17 112.5(6) . . ?
N3 Si1 C18 109.9(6) . . ?
C17 Si1 C16 104.2(7) . . ?
C18 Si1 C16 106.5(7) . . ?
C18 Si1 C17 111.6(7) . . ?
N3 Si2 C19 112.1(6) . . ?
N3 Si2 C20 109.4(6) . . ?
N3 Si2 C21 110.1(6) . . ?
C19 Si2 C20 110.8(7) . . ?
C19 Si2 C21 105.7(7) . . ?
C20 Si2 C21 108.6(7) . . ?
N4 Si3 C23 111.2(6) . . ?
N4 Si3 C24 110.6(6) . . ?
N4 Si3 C25 109.6(6) . . ?
C24 Si3 C23 104.2(7) . . ?
C25 Si3 C23 109.3(7) . . ?
C25 Si3 C24 111.8(7) . . ?
N4 Si4 C26 109.3(6) . . ?
N4 Si4 C27 112.5(6) . . ?
N4 Si4 C28 109.7(6) . . ?
C26 Si4 C27 105.9(7) . . ?
C26 Si4 C28 113.8(7) . . ?
C28 Si4 C27 105.6(7) . . ?
B1 O1 Ge1 131.6(8) . . ?
B22 O2 Ge2 127.4(8) . . ?
C1 N1 Ge1 90.9(8) . . ?
C1 N1 C12 135.0(11) . . ?
C12 N1 Ge1 133.9(8) . . ?
C1 N2 Ge1 90.7(8) . . ?
C1 N2 C2 132.5(11) . . ?
C2 N2 Ge1 134.4(8) . . ?
Ge1 N3 Si2 115.0(6) . . ?
Si1 N3 Ge1 122.1(5) . . ?
Si1 N3 Si2 122.8(5) . . ?
Si3 N4 Ge2 114.1(6) . . ?
Si3 N4 Si4 124.0(6) . . ?
Si4 N4 Ge2 121.8(6) . . ?
C29 N5 Ge2 135.8(8) . . ?
C33 N5 Ge2 91.5(7) . . ?
C33 N5 C29 132.5(10) . . ?
C33 N6 Ge2 90.2(7) . . ?
C33 N6 C34 132.5(10) . . ?
C34 N6 Ge2 135.4(8) . . ?
N1 C1 Ge1 54.8(6) . . ?
N1 C1 N2 109.2(11) . . ?
N1 C1 C6 124.8(11) . . ?
N2 C1 Ge1 54.5(6) . . ?
N2 C1 C6 126.0(11) . . ?
C6 C1 Ge1 178.8(10) . . ?
N2 C2 C3 104.7(11) . . ?
N2 C2 C4 111.2(11) . . ?
N2 C2 C5 109.8(11) . . ?
C3 C2 C4 111.0(12) . . ?
C3 C2 C5 110.1(14) . . ?
C4 C2 C5 110.0(12) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C1 120.4(13) . . ?
C11 C6 C1 118.3(12) . . ?
C11 C6 C7 120.9(13) . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(14) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(14) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.8(13) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.6(14) . . ?
C11 C10 H10 120.7 . . ?
C6 C11 C10 119.9(13) . . ?
C6 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
N1 C12 C13 108.4(10) . . ?
N1 C12 C14 113.0(11) . . ?
N1 C12 C15 105.0(10) . . ?
C13 C12 C15 110.6(11) . . ?
C14 C12 C13 109.9(12) . . ?
C14 C12 C15 109.8(11) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F4 B22 O2 109.1(10) . . ?
F5 B22 F4 110.8(12) . . ?
F5 B22 F6 110.9(11) . . ?
F5 B22 O2 107.9(11) . . ?
F6 B22 F4 108.5(12) . . ?
F6 B22 O2 109.6(11) . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si4 C26 H26A 109.5 . . ?
Si4 C26 H26B 109.5 . . ?
Si4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si4 C27 H27A 109.5 . . ?
Si4 C27 H27B 109.5 . . ?
Si4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si4 C28 H28A 109.5 . . ?
Si4 C28 H28B 109.5 . . ?
Si4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 C30 105.4(10) . . ?
N5 C29 C31 110.5(10) . . ?
N5 C29 C32 111.1(11) . . ?
C30 C29 C31 108.9(12) . . ?
C30 C29 C32 110.4(12) . . ?
C32 C29 C31 110.4(11) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 Ge2 53.9(6) . . ?
N5 C33 N6 108.5(10) . . ?
N5 C33 C38 124.9(11) . . ?
N6 C33 Ge2 54.7(6) . . ?
N6 C33 C38 126.5(11) . . ?
C38 C33 Ge2 174.4(9) . . ?
N6 C34 C35 105.1(10) . . ?
N6 C34 C36 110.5(10) . . ?
N6 C34 C37 110.9(10) . . ?
C35 C34 C37 109.5(11) . . ?
C36 C34 C35 110.2(11) . . ?
C36 C34 C37 110.5(11) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C33 118.0(12) . . ?
C43 C38 C33 120.4(11) . . ?
C43 C38 C39 121.4(13) . . ?
C38 C39 H39 121.8 . . ?
C38 C39 C40 116.3(14) . . ?
C40 C39 H39 121.8 . . ?
C39 C40 H40 118.9 . . ?
C41 C40 C39 122.2(15) . . ?
C41 C40 H40 118.9 . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.2(15) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 121.1 . . ?
C43 C42 C41 117.7(15) . . ?
C43 C42 H42 121.1 . . ?
C38 C43 C42 121.1(14) . . ?
C38 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
F1 B1 F2 109.6(12) . . ?
F1 B1 O1 109.9(13) . . ?
F2 B1 O1 109.2(11) . . ?
F3 B1 F1 110.7(14) . . ?
F3 B1 F2 107.9(13) . . ?
F3 B1 O1 109.4(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ge1 O1 B1 F1 136.3(11) . . . . ?
Ge1 O1 B1 F2 16.1(19) . . . . ?
Ge1 O1 B1 F3 -101.9(13) . . . . ?
Ge1 N1 C1 N2 -3.3(10) . . . . ?
Ge1 N1 C1 C6 178.6(11) . . . . ?
Ge1 N1 C12 C13 -101.7(13) . . . . ?
Ge1 N1 C12 C14 136.2(11) . . . . ?
Ge1 N1 C12 C15 16.5(16) . . . . ?
Ge1 N2 C1 N1 3.3(10) . . . . ?
Ge1 N2 C1 C6 -178.6(11) . . . . ?
Ge1 N2 C2 C3 -18.6(17) . . . . ?
Ge1 N2 C2 C4 -138.5(10) . . . . ?
Ge1 N2 C2 C5 99.6(13) . . . . ?
Ge2 O2 B22 F4 -81.5(14) . . . . ?
Ge2 O2 B22 F5 158.1(8) . . . . ?
Ge2 O2 B22 F6 37.2(15) . . . . ?
Ge2 N5 C29 C30 4.2(16) . . . . ?
Ge2 N5 C29 C31 -113.3(12) . . . . ?
Ge2 N5 C29 C32 123.8(12) . . . . ?
Ge2 N5 C33 N6 -4.8(9) . . . . ?
Ge2 N5 C33 C38 173.2(10) . . . . ?
Ge2 N6 C33 N5 4.8(9) . . . . ?
Ge2 N6 C33 C38 -173.2(11) . . . . ?
Ge2 N6 C34 C35 -18.7(15) . . . . ?
Ge2 N6 C34 C36 -137.6(10) . . . . ?
Ge2 N6 C34 C37 99.5(12) . . . . ?
O1 Ge1 N3 Si1 176.1(6) . . . . ?
O1 Ge1 N3 Si2 -1.1(7) . . . . ?
O2 Ge2 N4 Si3 -4.4(7) . . . . ?
O2 Ge2 N4 Si4 172.3(6) . . . . ?
O2 Ge2 N5 C29 73.0(12) . . . . ?
O2 Ge2 N5 C33 -102.7(7) . . . . ?
N1 Ge1 O1 B1 27.6(14) . . . . ?
N1 Ge1 N3 Si1 -45.5(9) . . . . ?
N1 Ge1 N3 Si2 137.3(6) . . . . ?
N1 C1 C6 C7 -80.1(18) . . . . ?
N1 C1 C6 C11 92.1(17) . . . . ?
N2 Ge1 O1 B1 -49.7(14) . . . . ?
N2 Ge1 N3 Si1 37.7(8) . . . . ?
N2 Ge1 N3 Si2 -139.5(6) . . . . ?
N2 C1 C6 C7 102.0(16) . . . . ?
N2 C1 C6 C11 -85.8(17) . . . . ?
N3 Ge1 O1 B1 168.5(12) . . . . ?
N4 Ge2 O2 B22 155.4(10) . . . . ?
N4 Ge2 N5 C29 -63.1(12) . . . . ?
N4 Ge2 N5 C33 121.2(7) . . . . ?
N5 Ge2 O2 B22 15.4(11) . . . . ?
N5 Ge2 N4 Si3 134.5(5) . . . . ?
N5 Ge2 N4 Si4 -48.9(8) . . . . ?
N5 C33 C38 C39 -88.8(16) . . . . ?
N5 C33 C38 C43 87.6(16) . . . . ?
N6 Ge2 O2 B22 -62.3(11) . . . . ?
N6 Ge2 N4 Si3 -141.8(5) . . . . ?
N6 Ge2 N4 Si4 34.8(9) . . . . ?
N6 Ge2 N5 C29 179.2(12) . . . . ?
N6 Ge2 N5 C33 3.5(7) . . . . ?
N6 C33 C38 C39 88.9(16) . . . . ?
N6 C33 C38 C43 -94.7(16) . . . . ?
C1 Ge1 O1 B1 -10.8(14) . . . . ?
C1 Ge1 N3 Si1 -4.7(10) . . . . ?
C1 Ge1 N3 Si2 178.2(5) . . . . ?
C1 N1 C12 C13 71.2(18) . . . . ?
C1 N1 C12 C14 -50.9(19) . . . . ?
C1 N1 C12 C15 -170.7(13) . . . . ?
C1 N2 C2 C3 -175.4(13) . . . . ?
C1 N2 C2 C4 64.7(17) . . . . ?
C1 N2 C2 C5 -57.2(18) . . . . ?
C1 C6 C7 C8 173.3(13) . . . . ?
C1 C6 C11 C10 -174.9(13) . . . . ?
C2 N2 C1 Ge1 163.6(15) . . . . ?
C2 N2 C1 N1 166.9(12) . . . . ?
C2 N2 C1 C6 -15(2) . . . . ?
C6 C7 C8 C9 0(2) . . . . ?
C7 C6 C11 C10 -3(2) . . . . ?
C7 C8 C9 C10 1(2) . . . . ?
C8 C9 C10 C11 -2(2) . . . . ?
C9 C10 C11 C6 3(2) . . . . ?
C11 C6 C7 C8 1(2) . . . . ?
C12 N1 C1 Ge1 -174.9(17) . . . . ?
C12 N1 C1 N2 -178.2(13) . . . . ?
C12 N1 C1 C6 4(2) . . . . ?
C16 Si1 N3 Ge1 0.7(9) . . . . ?
C16 Si1 N3 Si2 177.7(7) . . . . ?
C17 Si1 N3 Ge1 117.7(8) . . . . ?
C17 Si1 N3 Si2 -65.4(9) . . . . ?
C18 Si1 N3 Ge1 -117.4(8) . . . . ?
C18 Si1 N3 Si2 59.6(9) . . . . ?
C19 Si2 N3 Ge1 -56.6(8) . . . . ?
C19 Si2 N3 Si1 126.2(8) . . . . ?
C20 Si2 N3 Ge1 66.7(8) . . . . ?
C20 Si2 N3 Si1 -110.4(8) . . . . ?
C21 Si2 N3 Ge1 -174.0(7) . . . . ?
C21 Si2 N3 Si1 8.9(10) . . . . ?
C23 Si3 N4 Ge2 -172.3(6) . . . . ?
C23 Si3 N4 Si4 11.1(10) . . . . ?
C24 Si3 N4 Ge2 -57.0(8) . . . . ?
C24 Si3 N4 Si4 126.4(8) . . . . ?
C25 Si3 N4 Ge2 66.7(8) . . . . ?
C25 Si3 N4 Si4 -109.9(8) . . . . ?
C26 Si4 N4 Ge2 -116.7(7) . . . . ?
C26 Si4 N4 Si3 59.6(9) . . . . ?
C27 Si4 N4 Ge2 0.7(9) . . . . ?
C27 Si4 N4 Si3 177.0(8) . . . . ?
C28 Si4 N4 Ge2 117.9(7) . . . . ?
C28 Si4 N4 Si3 -65.8(8) . . . . ?
C29 N5 C33 Ge2 -176.0(15) . . . . ?
C29 N5 C33 N6 179.2(11) . . . . ?
C29 N5 C33 C38 -3(2) . . . . ?
C33 Ge2 O2 B22 -23.7(11) . . . . ?
C33 Ge2 N4 Si3 174.7(5) . . . . ?
C33 Ge2 N4 Si4 -8.7(10) . . . . ?
C33 Ge2 N5 C29 175.7(15) . . . . ?
C33 N5 C29 C30 178.4(13) . . . . ?
C33 N5 C29 C31 60.9(17) . . . . ?
C33 N5 C29 C32 -62.0(17) . . . . ?
C33 N6 C34 C35 -178.4(12) . . . . ?
C33 N6 C34 C36 62.8(17) . . . . ?
C33 N6 C34 C37 -60.1(17) . . . . ?
C33 C38 C39 C40 177.2(12) . . . . ?
C33 C38 C43 C42 -175.7(12) . . . . ?
C34 N6 C33 Ge2 165.8(14) . . . . ?
C34 N6 C33 N5 170.6(11) . . . . ?
C34 N6 C33 C38 -7(2) . . . . ?
C38 C39 C40 C41 -1(2) . . . . ?
C39 C38 C43 C42 1(2) . . . . ?
C39 C40 C41 C42 -1(3) . . . . ?
C40 C41 C42 C43 2(2) . . . . ?
C41 C42 C43 C38 -2(2) . . . . ?
C43 C38 C39 C40 1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_RINTA01_4                   
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The crystal quality is not great hence data quality is not good
;
_vrf_PLAT149_4                   
;
PROBLEM: s.u. on the   beta    Angle is Too Large .......       0.09 Degree
RESPONSE: It could be improved with high quality/data crystals
;
_vrf_PLAT341_4                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01935 Ang.  
RESPONSE: It could be improved with high quality/data crystals
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10
_database_code_depnum_ccdc_archive 'CCDC 2058276'
loop_
_audit_author_name
_audit_author_address
'NASRINA PARVIN'
;IISER Pune
India
;
_audit_update_record             
;
2021-04-11 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_audit_creation_date             2021-04-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H100 B4 F6 N8 O6 P2 Sn2, 2(C7 H8), C7 H7'
_chemical_formula_sum            'C99 H123 B4 F6 N8 O6 P2 Sn2'
_chemical_formula_weight         1977.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.1560(8)
_cell_length_b                   17.9049(9)
_cell_length_c                   17.4050(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.890(2)
_cell_angle_gamma                90
_cell_volume                     4925.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.931
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1031 before and 0.0767 after correction. The Ratio of minimum to maximum transmission is 0.8885. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2050
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            87249
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.423
_diffrn_reflns_theta_min         2.132
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7158
_reflns_number_total             10098
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.991
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         10098
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0659
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0789P)²+29.8481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.2126
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C39B)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C38B)=Sof(H38D)=Sof(H38E)=
 Sof(H38F)=1-FVAR(1)
 Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39A)=Sof(H39A)=Sof(H39B)=
 Sof(H39C)=FVAR(1)
 Fixed Sof: C50(0.5) H50A(0.5) H50B(0.5) H50C(0.5)
3.a Ternary CH refined with riding coordinates:
 C7(H7), C11(H11)
3.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C18(H18), C44(H44), C43(H43), C42(H42), C45(H45), C46(H46),
 C31(H31), C30(H30), C29(H29), C28(H28), C27(H27), C5(H5), C4(H4), C3(H3),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C15(H15), C16(H16), C17(H17),
  C48(H48), C47(H47)
3.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C38A(H38A,H38B,H38C), C39A(H39A,H39B,H39C), C37(H37A,
 H37B,H37C), C34(H34A,H34B,H34C), C32(H32A,H32B,H32C), C35(H35A,H35B,H35C),
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C10(H10A,H10B,H10C),
 C50(H50A,H50B,H50C), C39B(H39D,H39E,H39F), C38B(H38D,H38E,H38F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.46138(3) 0.43585(2) 0.92125(2) 0.03027(15) Uani 1 1 d . . . . .
P1 P 0.57206(10) 0.51953(8) 0.75289(9) 0.0280(3) Uani 1 1 d . . . . .
N2 N 0.3862(3) 0.3380(3) 0.8986(3) 0.0331(11) Uani 1 1 d . . . . .
N1 N 0.3276(3) 0.4505(3) 0.8710(3) 0.0327(11) Uani 1 1 d . . . . .
F3 F 0.5706(2) 0.38640(19) 0.9618(2) 0.0359(8) Uani 1 1 d . . . . .
O1 O 0.5269(3) 0.5396(2) 0.9561(2) 0.0291(9) Uani 1 1 d . . . . .
O3 O 0.6272(3) 0.6103(2) 0.9196(2) 0.0323(9) Uani 1 1 d . . . . .
F2 F 0.5868(3) 0.7016(2) 0.8165(2) 0.0408(9) Uani 1 1 d . . . . .
F1 F 0.7267(2) 0.6757(2) 0.8846(2) 0.0396(9) Uani 1 1 d . . . . .
O2 O 0.4712(3) 0.4624(2) 0.8117(2) 0.0319(9) Uani 1 1 d . . . . .
N4 N 0.6423(3) 0.5856(3) 0.7830(3) 0.0285(10) Uani 1 1 d . . . . .
C19 C 0.6129(4) 0.4320(3) 0.7345(4) 0.0286(12) Uani 1 1 d . . . . .
N3 N 0.5431(3) 0.5119(3) 0.8318(3) 0.0305(11) Uani 1 1 d . . . . .
C13 C 0.4753(4) 0.5387(3) 0.6645(4) 0.0309(12) Uani 1 1 d . . . . .
C14 C 0.4371(4) 0.4896(4) 0.5991(4) 0.0365(14) Uani 1 1 d . . . . .
H14 H 0.464595 0.443955 0.597277 0.044 Uiso 1 1 calc R . . . .
C18 C 0.4332(4) 0.6047(4) 0.6687(4) 0.0374(14) Uani 1 1 d . . . . .
H18 H 0.457066 0.637794 0.714599 0.045 Uiso 1 1 calc R . . . .
C44 C 0.2658(11) 0.8148(9) 0.9273(10) 0.109(5) Uani 1 1 d . . . . .
H44 H 0.313551 0.845814 0.936617 0.131 Uiso 1 1 calc R . . . .
C43 C 0.2756(8) 0.7488(8) 0.9662(7) 0.091(4) Uani 1 1 d . . . . .
H43 H 0.330373 0.732673 1.002305 0.109 Uiso 1 1 calc R . . . .
C42 C 0.2046(7) 0.7033(7) 0.9535(6) 0.078(3) Uani 1 1 d . . . . .
H42 H 0.210693 0.656659 0.981192 0.094 Uiso 1 1 calc R . . . .
C41 C 0.1271(7) 0.7279(8) 0.9007(7) 0.092(4) Uani 1 1 d . . . . .
C40 C 0.0503(9) 0.6808(11) 0.8847(11) 0.150(8) Uani 1 1 d . . . . .
H40A H 0.066265 0.627922 0.890411 0.225 Uiso 1 1 calc GR . . . .
H40B H 0.008770 0.690179 0.828036 0.225 Uiso 1 1 calc GR . . . .
H40C H 0.025433 0.693490 0.925054 0.225 Uiso 1 1 calc GR . . . .
C45 C 0.1837(13) 0.8386(9) 0.8720(9) 0.114(5) Uani 1 1 d . . . . .
H45 H 0.177399 0.884829 0.843354 0.137 Uiso 1 1 calc R . . . .
C46 C 0.1159(10) 0.7968(9) 0.8600(8) 0.100(4) Uani 1 1 d . . . . .
H46 H 0.061001 0.813390 0.824689 0.120 Uiso 1 1 calc R . . . .
C25 C 0.3143(4) 0.3763(4) 0.8717(4) 0.0352(14) Uani 1 1 d . . . . .
C36 C 0.2703(5) 0.5117(4) 0.8250(6) 0.060(2) Uani 1 1 d . . . . .
C38A C 0.2526(9) 0.4957(7) 0.7253(7) 0.046(4) Uani 0.597(18) 1 d . . P A 1
H38A H 0.305874 0.500176 0.717201 0.068 Uiso 0.597(18) 1 calc GR . P A 1
H38B H 0.211921 0.532358 0.690077 0.068 Uiso 0.597(18) 1 calc GR . P A 1
H38C H 0.229703 0.445285 0.709934 0.068 Uiso 0.597(18) 1 calc GR . P A 1
C39A C 0.1909(8) 0.5195(7) 0.8328(9) 0.050(4) Uani 0.597(18) 1 d . . P A 1
H39A H 0.154652 0.476821 0.806443 0.075 Uiso 0.597(18) 1 calc GR . P A 1
H39B H 0.163361 0.565768 0.805410 0.075 Uiso 0.597(18) 1 calc GR . P A 1
H39C H 0.200112 0.521425 0.892024 0.075 Uiso 0.597(18) 1 calc GR . P A 1
C37 C 0.3207(5) 0.5815(4) 0.8382(5) 0.0474(17) Uani 1 1 d . . . . .
H37A H 0.345668 0.593249 0.897903 0.071 Uiso 1 1 calc GR . . . .
H37B H 0.283861 0.622555 0.807909 0.071 Uiso 1 1 calc GR . . . .
H37C H 0.365879 0.574587 0.817624 0.071 Uiso 1 1 calc GR . . . .
C26 C 0.2266(4) 0.3453(4) 0.8464(4) 0.0374(14) Uani 1 1 d . . . . .
C31 C 0.1836(5) 0.3150(4) 0.7665(4) 0.0448(16) Uani 1 1 d . . . . .
H31 H 0.211358 0.310012 0.729039 0.054 Uiso 1 1 calc R . . . .
C30 C 0.1010(5) 0.2926(4) 0.7433(5) 0.0491(18) Uani 1 1 d . . . . .
H30 H 0.071602 0.272078 0.689364 0.059 Uiso 1 1 calc R . . . .
C29 C 0.0601(5) 0.2998(4) 0.7978(5) 0.0503(18) Uani 1 1 d . . . . .
H29 H 0.002243 0.286285 0.780520 0.060 Uiso 1 1 calc R . . . .
C28 C 0.1042(5) 0.3266(4) 0.8775(5) 0.0481(17) Uani 1 1 d . . . . .
H28 H 0.077035 0.329307 0.915691 0.058 Uiso 1 1 calc R . . . .
C27 C 0.1871(4) 0.3496(4) 0.9021(4) 0.0428(16) Uani 1 1 d . . . . .
H27 H 0.216808 0.368342 0.956823 0.051 Uiso 1 1 calc R . . . .
C33 C 0.4053(5) 0.2569(3) 0.9191(4) 0.0398(15) Uani 1 1 d . . . . .
C34 C 0.4465(8) 0.2299(6) 0.8600(7) 0.089(3) Uani 1 1 d . . . . .
H34A H 0.404316 0.229990 0.802534 0.133 Uiso 1 1 calc GR . . . .
H34B H 0.468296 0.179162 0.875486 0.133 Uiso 1 1 calc GR . . . .
H34C H 0.493189 0.263394 0.864181 0.133 Uiso 1 1 calc GR . . . .
C32 C 0.3345(6) 0.2094(6) 0.9160(8) 0.088(4) Uani 1 1 d . . . . .
H32A H 0.306882 0.231530 0.950377 0.132 Uiso 1 1 calc GR . . . .
H32B H 0.355747 0.159612 0.937305 0.132 Uiso 1 1 calc GR . . . .
H32C H 0.293580 0.205338 0.858201 0.132 Uiso 1 1 calc GR . . . .
C35 C 0.4741(6) 0.2531(5) 1.0082(5) 0.059(2) Uani 1 1 d . . . . .
H35A H 0.519675 0.288254 1.013258 0.088 Uiso 1 1 calc GR . . . .
H35B H 0.497081 0.202344 1.019521 0.088 Uiso 1 1 calc GR . . . .
H35C H 0.449352 0.266383 1.048506 0.088 Uiso 1 1 calc GR . . . .
B1 B 0.5686(4) 0.5583(4) 0.9059(4) 0.0271(13) Uani 1 1 d . . . . .
B2 B 0.6463(5) 0.6446(4) 0.8521(4) 0.0329(15) Uani 1 1 d . . . . .
C1 C 0.7026(4) 0.5917(3) 0.7439(4) 0.0330(13) Uani 1 1 d . . . . .
C6 C 0.6804(4) 0.6329(3) 0.6686(4) 0.0355(14) Uani 1 1 d . . . . .
C7 C 0.5994(4) 0.6769(4) 0.6308(4) 0.0382(15) Uani 1 1 d . . . . .
H7 H 0.565988 0.668182 0.665897 0.046 Uiso 1 1 calc R . . . .
C8 C 0.5436(5) 0.6532(4) 0.5405(4) 0.0472(17) Uani 1 1 d . . . . .
H8A H 0.574286 0.662293 0.504266 0.071 Uiso 1 1 calc GR . . . .
H8B H 0.491163 0.682442 0.520635 0.071 Uiso 1 1 calc GR . . . .
H8C H 0.530028 0.600002 0.539573 0.071 Uiso 1 1 calc GR . . . .
C9 C 0.6179(5) 0.7604(4) 0.6329(4) 0.0432(16) Uani 1 1 d . . . . .
H9A H 0.646524 0.776726 0.690882 0.065 Uiso 1 1 calc GR . . . .
H9B H 0.564597 0.787853 0.606665 0.065 Uiso 1 1 calc GR . . . .
H9C H 0.654293 0.770245 0.602428 0.065 Uiso 1 1 calc GR . . . .
C5 C 0.7383(5) 0.6346(4) 0.6306(4) 0.0429(16) Uani 1 1 d . . . . .
H5 H 0.724136 0.660766 0.579448 0.052 Uiso 1 1 calc R . . . .
C4 C 0.8160(5) 0.5994(4) 0.6653(5) 0.0512(19) Uani 1 1 d . . . . .
H4 H 0.853895 0.600247 0.637459 0.061 Uiso 1 1 calc R . . . .
C3 C 0.8379(5) 0.5631(4) 0.7407(5) 0.0458(17) Uani 1 1 d . . . . .
H3 H 0.892136 0.540521 0.765345 0.055 Uiso 1 1 calc R . . . .
C2 C 0.7829(4) 0.5586(4) 0.7816(4) 0.0379(14) Uani 1 1 d . . . . .
C11 C 0.8116(5) 0.5200(4) 0.8664(5) 0.0442(16) Uani 1 1 d . . . . .
H11 H 0.762565 0.518409 0.883752 0.053 Uiso 1 1 calc R . . . .
C12 C 0.8406(5) 0.4400(4) 0.8625(6) 0.055(2) Uani 1 1 d . . . . .
H12A H 0.794761 0.412000 0.820196 0.082 Uiso 1 1 calc GR . . . .
H12B H 0.855244 0.416052 0.917007 0.082 Uiso 1 1 calc GR . . . .
H12C H 0.890248 0.440441 0.847878 0.082 Uiso 1 1 calc GR . . . .
C10 C 0.8830(5) 0.5644(5) 0.9320(5) 0.0536(19) Uani 1 1 d . . . . .
H10A H 0.932080 0.565984 0.916466 0.080 Uiso 1 1 calc GR . . . .
H10B H 0.898900 0.540118 0.986439 0.080 Uiso 1 1 calc GR . . . .
H10C H 0.863572 0.615341 0.934988 0.080 Uiso 1 1 calc GR . . . .
C20 C 0.6223(4) 0.3749(3) 0.7916(4) 0.0367(14) Uani 1 1 d . . . . .
H20 H 0.610138 0.383284 0.839694 0.044 Uiso 1 1 calc R . . . .
C21 C 0.6501(5) 0.3048(4) 0.7769(5) 0.0442(16) Uani 1 1 d . . . . .
H21 H 0.654716 0.264713 0.814268 0.053 Uiso 1 1 calc R . . . .
C22 C 0.6708(5) 0.2934(4) 0.7083(5) 0.0444(16) Uani 1 1 d . . . . .
H22 H 0.690342 0.245914 0.699165 0.053 Uiso 1 1 calc R . . . .
C23 C 0.6629(5) 0.3516(4) 0.6531(5) 0.0464(17) Uani 1 1 d . . . . .
H23 H 0.677192 0.343756 0.606215 0.056 Uiso 1 1 calc R . . . .
C24 C 0.6344(4) 0.4210(4) 0.6657(4) 0.0380(14) Uani 1 1 d . . . . .
H24 H 0.629489 0.460789 0.628004 0.046 Uiso 1 1 calc R . . . .
C15 C 0.3599(5) 0.5058(4) 0.5367(4) 0.0427(16) Uani 1 1 d . . . . .
H15 H 0.334817 0.472187 0.491427 0.051 Uiso 1 1 calc R . . . .
C16 C 0.3195(5) 0.5711(4) 0.5407(4) 0.0467(17) Uani 1 1 d . . . . .
H16 H 0.265580 0.582111 0.498736 0.056 Uiso 1 1 calc R . . . .
C17 C 0.3567(4) 0.6209(4) 0.6052(4) 0.0437(16) Uani 1 1 d . . . . .
H17 H 0.329244 0.666862 0.605810 0.052 Uiso 1 1 calc R . . . .
C49 C 0.0359(8) 0.5288(7) 0.4443(9) 0.100(4) Uani 1 1 d . . . . .
C48 C -0.0481(9) 0.5431(9) 0.4312(9) 0.113(5) Uani 1 1 d . . . . .
H48 H -0.081655 0.572328 0.384455 0.136 Uiso 1 1 calc R . . . .
C47 C -0.0856(10) 0.5148(8) 0.4866(10) 0.119(5) Uani 1 1 d . . . . .
H47 H -0.142970 0.525350 0.476651 0.143 Uiso 1 1 calc R . . . .
C50 C 0.0677(16) 0.5647(14) 0.3818(16) 0.095(7) Uani 0.5 1 d . . P . .
H50A H 0.023270 0.561888 0.325575 0.143 Uiso 0.5 1 calc GR . P . .
H50B H 0.118021 0.537929 0.382966 0.143 Uiso 0.5 1 calc GR . P . .
H50C H 0.082148 0.617072 0.396862 0.143 Uiso 0.5 1 calc GR . P . .
C39B C 0.2362(14) 0.5319(12) 0.9110(18) 0.065(8) Uani 0.403(18) 1 d . . P A 2
H39D H 0.207718 0.488006 0.921568 0.097 Uiso 0.403(18) 1 calc GR . P A 2
H39E H 0.197050 0.574356 0.895809 0.097 Uiso 0.403(18) 1 calc GR . P A 2
H39F H 0.285725 0.544150 0.961502 0.097 Uiso 0.403(18) 1 calc GR . P A 2
C38B C 0.1917(17) 0.4957(14) 0.7610(18) 0.089(12) Uani 0.403(18) 1 d . . P A 2
H38D H 0.200159 0.463415 0.719463 0.134 Uiso 0.403(18) 1 calc GR . P A 2
H38E H 0.164564 0.542315 0.734478 0.134 Uiso 0.403(18) 1 calc GR . P A 2
H38F H 0.155503 0.470115 0.784576 0.134 Uiso 0.403(18) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 N2 2.120(5) . ?
Sn1 N1 2.130(5) . ?
Sn1 F3 1.941(4) . ?
Sn1 O1 2.110(4) 3_667 ?
Sn1 O1 2.134(4) . ?
Sn1 O2 2.035(4) . ?
Sn1 C25 2.560(7) . ?
P1 N4 1.623(5) . ?
P1 C19 1.795(6) . ?
P1 N3 1.638(5) . ?
P1 C13 1.803(6) . ?
N2 C25 1.328(9) . ?
N2 C33 1.499(8) . ?
N1 C25 1.348(8) . ?
N1 C36 1.482(9) . ?
O1 B1 1.370(8) . ?
O3 B1 1.322(8) . ?
O3 B2 1.472(8) . ?
F2 B2 1.406(8) . ?
F1 B2 1.388(8) . ?
O2 N3 1.447(6) . ?
N4 B2 1.581(8) . ?
N4 C1 1.448(7) . ?
C19 C20 1.391(8) . ?
C19 C24 1.397(9) . ?
N3 B1 1.451(8) . ?
C13 C14 1.385(8) . ?
C13 C18 1.401(9) . ?
C14 C15 1.379(9) . ?
C18 C17 1.379(9) . ?
C44 C43 1.339(19) . ?
C44 C45 1.43(2) . ?
C43 C42 1.409(17) . ?
C42 C41 1.362(14) . ?
C41 C40 1.497(19) . ?
C41 C46 1.398(18) . ?
C45 C46 1.33(2) . ?
C25 C26 1.501(9) . ?
C36 C38A 1.667(15) . ?
C36 C39A 1.428(16) . ?
C36 C37 1.485(10) . ?
C36 C39B 1.84(3) . ?
C36 C38B 1.40(2) . ?
C26 C31 1.404(9) . ?
C26 C27 1.384(9) . ?
C31 C30 1.373(10) . ?
C30 C29 1.389(11) . ?
C29 C28 1.381(10) . ?
C28 C27 1.379(10) . ?
C33 C34 1.535(12) . ?
C33 C32 1.467(12) . ?
C33 C35 1.543(11) . ?
C1 C6 1.421(9) . ?
C1 C2 1.405(10) . ?
C6 C7 1.508(10) . ?
C6 C5 1.391(9) . ?
C7 C8 1.547(9) . ?
C7 C9 1.525(9) . ?
C5 C4 1.382(11) . ?
C4 C3 1.380(11) . ?
C3 C2 1.388(10) . ?
C2 C11 1.526(10) . ?
C11 C12 1.527(10) . ?
C11 C10 1.531(10) . ?
C20 C21 1.401(9) . ?
C21 C22 1.387(10) . ?
C22 C23 1.388(11) . ?
C23 C24 1.384(9) . ?
C15 C16 1.376(10) . ?
C16 C17 1.380(10) . ?
C49 C48 1.392(19) . ?
C49 C47 1.407(18) 3_566 ?
C49 C50 1.54(3) . ?
C48 C47 1.44(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Sn1 N1 62.9(2) . . ?
N2 Sn1 O1 171.00(18) . . ?
N2 Sn1 C25 31.2(2) . . ?
N1 Sn1 O1 111.95(18) . . ?
N1 Sn1 C25 31.8(2) . . ?
F3 Sn1 N2 97.00(18) . . ?
F3 Sn1 N1 159.91(17) . . ?
F3 Sn1 O1 88.09(15) . . ?
F3 Sn1 O1 91.63(15) . 3_667 ?
F3 Sn1 O2 91.57(16) . . ?
F3 Sn1 C25 128.21(19) . . ?
O1 Sn1 N2 99.88(17) 3_667 . ?
O1 Sn1 N1 93.06(18) 3_667 . ?
O1 Sn1 O1 72.46(17) 3_667 . ?
O1 Sn1 C25 143.06(19) . . ?
O1 Sn1 C25 96.94(17) 3_667 . ?
O2 Sn1 N2 106.56(17) . . ?
O2 Sn1 N1 93.14(18) . . ?
O2 Sn1 O1 80.61(15) . . ?
O2 Sn1 O1 152.75(16) . 3_667 ?
O2 Sn1 C25 102.22(17) . . ?
N4 P1 C19 113.7(3) . . ?
N4 P1 N3 102.7(2) . . ?
N4 P1 C13 117.2(3) . . ?
C19 P1 C13 107.9(3) . . ?
N3 P1 C19 110.1(3) . . ?
N3 P1 C13 104.6(3) . . ?
C25 N2 Sn1 93.0(4) . . ?
C25 N2 C33 132.2(6) . . ?
C33 N2 Sn1 134.0(4) . . ?
C25 N1 Sn1 92.0(4) . . ?
C25 N1 C36 130.9(6) . . ?
C36 N1 Sn1 134.0(5) . . ?
Sn1 O1 Sn1 107.54(17) 3_667 . ?
B1 O1 Sn1 112.2(3) . . ?
B1 O1 Sn1 136.7(4) . 3_667 ?
B1 O3 B2 122.6(5) . . ?
N3 O2 Sn1 106.8(3) . . ?
B2 N4 P1 122.7(4) . . ?
C1 N4 P1 118.6(4) . . ?
C1 N4 B2 118.6(5) . . ?
C20 C19 P1 117.4(5) . . ?
C20 C19 C24 120.8(6) . . ?
C24 C19 P1 121.8(5) . . ?
O2 N3 P1 110.9(3) . . ?
O2 N3 B1 120.0(5) . . ?
B1 N3 P1 127.7(4) . . ?
C14 C13 P1 124.3(5) . . ?
C14 C13 C18 119.3(6) . . ?
C18 C13 P1 116.0(5) . . ?
C15 C14 C13 121.1(7) . . ?
C17 C18 C13 119.0(6) . . ?
C43 C44 C45 120.1(14) . . ?
C44 C43 C42 120.0(13) . . ?
C41 C42 C43 118.4(13) . . ?
C42 C41 C40 120.1(15) . . ?
C42 C41 C46 122.2(14) . . ?
C46 C41 C40 117.7(13) . . ?
C46 C45 C44 120.7(15) . . ?
C45 C46 C41 118.5(14) . . ?
N2 C25 Sn1 55.8(3) . . ?
N2 C25 N1 112.0(6) . . ?
N2 C25 C26 126.8(6) . . ?
N1 C25 Sn1 56.3(3) . . ?
N1 C25 C26 121.1(6) . . ?
C26 C25 Sn1 176.0(4) . . ?
N1 C36 C38A 104.4(7) . . ?
N1 C36 C37 108.3(6) . . ?
N1 C36 C39B 93.5(9) . . ?
C39A C36 N1 118.6(9) . . ?
C39A C36 C38A 108.8(9) . . ?
C39A C36 C37 115.0(8) . . ?
C37 C36 C38A 99.5(8) . . ?
C37 C36 C39B 93.4(9) . . ?
C38B C36 N1 120.5(12) . . ?
C38B C36 C37 128.0(13) . . ?
C38B C36 C39B 100.0(18) . . ?
C31 C26 C25 120.9(6) . . ?
C27 C26 C25 118.8(6) . . ?
C27 C26 C31 120.2(6) . . ?
C30 C31 C26 119.3(7) . . ?
C31 C30 C29 120.6(7) . . ?
C28 C29 C30 119.6(7) . . ?
C27 C28 C29 120.7(7) . . ?
C28 C27 C26 119.5(6) . . ?
N2 C33 C34 105.1(6) . . ?
N2 C33 C35 107.0(5) . . ?
C34 C33 C35 106.7(7) . . ?
C32 C33 N2 116.9(7) . . ?
C32 C33 C34 112.5(8) . . ?
C32 C33 C35 108.1(7) . . ?
O1 B1 N3 112.1(5) . . ?
O3 B1 O1 127.2(5) . . ?
O3 B1 N3 120.7(5) . . ?
O3 B2 N4 111.8(5) . . ?
F2 B2 O3 107.7(5) . . ?
F2 B2 N4 109.9(5) . . ?
F1 B2 O3 109.7(5) . . ?
F1 B2 F2 109.0(5) . . ?
F1 B2 N4 108.7(5) . . ?
C6 C1 N4 119.3(6) . . ?
C2 C1 N4 119.9(6) . . ?
C2 C1 C6 120.8(6) . . ?
C1 C6 C7 123.0(6) . . ?
C5 C6 C1 117.7(6) . . ?
C5 C6 C7 119.2(6) . . ?
C6 C7 C8 113.6(6) . . ?
C6 C7 C9 110.8(6) . . ?
C9 C7 C8 109.5(6) . . ?
C4 C5 C6 121.8(7) . . ?
C3 C4 C5 119.3(7) . . ?
C4 C3 C2 121.8(7) . . ?
C1 C2 C11 122.1(6) . . ?
C3 C2 C1 118.3(6) . . ?
C3 C2 C11 119.5(6) . . ?
C2 C11 C12 111.7(6) . . ?
C2 C11 C10 110.5(6) . . ?
C12 C11 C10 109.9(6) . . ?
C19 C20 C21 118.8(6) . . ?
C22 C21 C20 120.5(7) . . ?
C21 C22 C23 119.8(6) . . ?
C24 C23 C22 120.7(7) . . ?
C23 C24 C19 119.3(6) . . ?
C16 C15 C14 119.1(6) . . ?
C15 C16 C17 120.6(7) . . ?
C18 C17 C16 120.7(7) . . ?
C48 C49 C47 119.1(15) . 3_566 ?
C48 C49 C50 115.9(14) . . ?
C47 C49 C50 125.0(16) 3_566 . ?
C49 C48 C47 121.8(13) . . ?
C49 C47 C48 119.1(15) 3_566 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 N2 C25 N1 2.0(5) . . . . ?
Sn1 N2 C25 C26 -176.4(5) . . . . ?
Sn1 N2 C33 C34 -73.1(8) . . . . ?
Sn1 N2 C33 C32 161.3(7) . . . . ?
Sn1 N2 C33 C35 40.1(8) . . . . ?
Sn1 N1 C25 N2 -2.0(5) . . . . ?
Sn1 N1 C25 C26 176.5(5) . . . . ?
Sn1 N1 C36 C38A 87.0(8) . . . . ?
Sn1 N1 C36 C39A -151.7(8) . . . . ?
Sn1 N1 C36 C37 -18.3(11) . . . . ?
Sn1 N1 C36 C39B -113.0(9) . . . . ?
Sn1 N1 C36 C38B 143.3(19) . . . . ?
Sn1 O1 B1 O3 -10.8(10) 3_667 . . . ?
Sn1 O1 B1 O3 -166.0(5) . . . . ?
Sn1 O1 B1 N3 167.7(4) 3_667 . . . ?
Sn1 O1 B1 N3 12.5(6) . . . . ?
Sn1 O2 N3 P1 165.2(3) . . . . ?
Sn1 O2 N3 B1 -27.2(6) . . . . ?
P1 N4 B2 O3 38.1(7) . . . . ?
P1 N4 B2 F2 -81.5(6) . . . . ?
P1 N4 B2 F1 159.4(4) . . . . ?
P1 N4 C1 C6 86.0(6) . . . . ?
P1 N4 C1 C2 -95.5(6) . . . . ?
P1 C19 C20 C21 176.9(5) . . . . ?
P1 C19 C24 C23 -177.8(5) . . . . ?
P1 N3 B1 O1 175.2(4) . . . . ?
P1 N3 B1 O3 -6.2(9) . . . . ?
P1 C13 C14 C15 175.1(5) . . . . ?
P1 C13 C18 C17 -176.7(5) . . . . ?
N2 C25 C26 C31 -81.5(9) . . . . ?
N2 C25 C26 C27 101.1(8) . . . . ?
N1 C25 C26 C31 100.3(8) . . . . ?
N1 C25 C26 C27 -77.1(8) . . . . ?
O2 N3 B1 O1 9.8(8) . . . . ?
O2 N3 B1 O3 -171.5(5) . . . . ?
N4 P1 C19 C20 108.3(5) . . . . ?
N4 P1 C19 C24 -71.8(6) . . . . ?
N4 P1 N3 O2 171.8(4) . . . . ?
N4 P1 N3 B1 5.3(6) . . . . ?
N4 P1 C13 C14 135.7(5) . . . . ?
N4 P1 C13 C18 -51.3(6) . . . . ?
N4 C1 C6 C7 5.7(9) . . . . ?
N4 C1 C6 C5 -177.1(5) . . . . ?
N4 C1 C2 C3 177.6(6) . . . . ?
N4 C1 C2 C11 -4.1(9) . . . . ?
C19 P1 N4 B2 -140.7(5) . . . . ?
C19 P1 N4 C1 40.5(5) . . . . ?
C19 P1 N3 O2 -66.9(4) . . . . ?
C19 P1 N3 B1 126.7(5) . . . . ?
C19 P1 C13 C14 5.7(6) . . . . ?
C19 P1 C13 C18 178.8(5) . . . . ?
C19 C20 C21 C22 2.4(11) . . . . ?
N3 P1 N4 B2 -21.8(5) . . . . ?
N3 P1 N4 C1 159.4(5) . . . . ?
N3 P1 C19 C20 -6.3(6) . . . . ?
N3 P1 C19 C24 173.6(5) . . . . ?
N3 P1 C13 C14 -111.5(5) . . . . ?
N3 P1 C13 C18 61.5(5) . . . . ?
C13 P1 N4 B2 92.1(5) . . . . ?
C13 P1 N4 C1 -86.7(5) . . . . ?
C13 P1 C19 C20 -119.9(5) . . . . ?
C13 P1 C19 C24 60.0(6) . . . . ?
C13 P1 N3 O2 48.9(4) . . . . ?
C13 P1 N3 B1 -117.5(5) . . . . ?
C13 C14 C15 C16 -1.5(10) . . . . ?
C13 C18 C17 C16 3.6(11) . . . . ?
C14 C13 C18 C17 -3.4(10) . . . . ?
C14 C15 C16 C17 1.7(11) . . . . ?
C18 C13 C14 C15 2.3(10) . . . . ?
C44 C43 C42 C41 0.7(15) . . . . ?
C44 C45 C46 C41 -2.2(18) . . . . ?
C43 C44 C45 C46 1.8(18) . . . . ?
C43 C42 C41 C40 179.2(10) . . . . ?
C43 C42 C41 C46 -1.1(15) . . . . ?
C42 C41 C46 C45 1.8(17) . . . . ?
C40 C41 C46 C45 -178.5(11) . . . . ?
C45 C44 C43 C42 -1.0(16) . . . . ?
C25 N2 C33 C34 120.1(8) . . . . ?
C25 N2 C33 C32 -5.5(11) . . . . ?
C25 N2 C33 C35 -126.7(7) . . . . ?
C25 N1 C36 C38A -67.1(10) . . . . ?
C25 N1 C36 C39A 54.2(13) . . . . ?
C25 N1 C36 C37 -172.4(6) . . . . ?
C25 N1 C36 C39B 92.9(10) . . . . ?
C25 N1 C36 C38B -11(2) . . . . ?
C25 C26 C31 C30 -174.8(7) . . . . ?
C25 C26 C27 C28 175.0(7) . . . . ?
C36 N1 C25 Sn1 161.7(8) . . . . ?
C36 N1 C25 N2 159.7(7) . . . . ?
C36 N1 C25 C26 -21.8(10) . . . . ?
C26 C31 C30 C29 0.0(11) . . . . ?
C31 C26 C27 C28 -2.4(11) . . . . ?
C31 C30 C29 C28 -2.8(12) . . . . ?
C30 C29 C28 C27 3.0(12) . . . . ?
C29 C28 C27 C26 -0.4(12) . . . . ?
C27 C26 C31 C30 2.6(11) . . . . ?
C33 N2 C25 Sn1 170.5(7) . . . . ?
C33 N2 C25 N1 172.5(6) . . . . ?
C33 N2 C25 C26 -5.8(10) . . . . ?
B1 O3 B2 F2 82.6(7) . . . . ?
B1 O3 B2 F1 -158.9(5) . . . . ?
B1 O3 B2 N4 -38.2(8) . . . . ?
B2 O3 B1 O1 -157.6(6) . . . . ?
B2 O3 B1 N3 24.0(9) . . . . ?
B2 N4 C1 C6 -92.8(7) . . . . ?
B2 N4 C1 C2 85.6(7) . . . . ?
C1 N4 B2 O3 -143.1(5) . . . . ?
C1 N4 B2 F2 97.3(6) . . . . ?
C1 N4 B2 F1 -21.8(7) . . . . ?
C1 C6 C7 C8 -122.6(6) . . . . ?
C1 C6 C7 C9 113.7(7) . . . . ?
C1 C6 C5 C4 -1.6(10) . . . . ?
C1 C2 C11 C12 125.3(7) . . . . ?
C1 C2 C11 C10 -112.0(7) . . . . ?
C6 C1 C2 C3 -4.0(9) . . . . ?
C6 C1 C2 C11 174.3(6) . . . . ?
C6 C5 C4 C3 -1.7(10) . . . . ?
C7 C6 C5 C4 175.7(6) . . . . ?
C5 C6 C7 C8 60.2(8) . . . . ?
C5 C6 C7 C9 -63.5(8) . . . . ?
C5 C4 C3 C2 2.3(11) . . . . ?
C4 C3 C2 C1 0.5(10) . . . . ?
C4 C3 C2 C11 -177.8(6) . . . . ?
C3 C2 C11 C12 -56.4(8) . . . . ?
C3 C2 C11 C10 66.4(8) . . . . ?
C2 C1 C6 C7 -172.7(6) . . . . ?
C2 C1 C6 C5 4.5(9) . . . . ?
C20 C19 C24 C23 2.0(10) . . . . ?
C20 C21 C22 C23 -0.9(11) . . . . ?
C21 C22 C23 C24 -0.1(11) . . . . ?
C22 C23 C24 C19 -0.5(11) . . . . ?
C24 C19 C20 C21 -3.0(10) . . . . ?
C15 C16 C17 C18 -2.8(12) . . . . ?
C49 C48 C47 C49 0(2) . . . 3_566 ?
C47 C49 C48 C47 0(2) 3_566 . . . ?
C50 C49 C48 C47 -178.1(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2078161'
loop_
_audit_author_name
_audit_author_address
'NASRINA PARVIN'
;IISER Pune
India
;
_audit_update_record             
;
2021-04-16 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_audit_creation_date             2021-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H41 F2 N3 Si3'
_chemical_formula_sum            'C21 H41 F2 N3 Si3'
_chemical_formula_weight         457.84
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.681(7)
_cell_length_b                   8.385(3)
_cell_length_c                   18.595(7)
_cell_angle_alpha                90
_cell_angle_beta                 116.752(9)
_cell_angle_gamma                90
_cell_volume                     2600.9(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0889 before and 0.0377 after correction. The Ratio of minimum to maximum transmission is 0.9199. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            74158
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.194
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3463
_reflns_number_total             4570
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+2.2009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0928
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C8(H8), C10(H10), C9(H9)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C15(H15A,H15B,
 H15C), C20(H20A,H20B,H20C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C16(H16A,
 H16B,H16C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C21(H21A,H21B,H21C), C2(H2A,H2B,
 H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.28168(4) 0.48164(7) 0.45254(4) 0.01869(16) Uani 1 1 d . . . . .
Si2 Si 0.11698(4) 0.31087(8) 0.37257(4) 0.02296(16) Uani 1 1 d . . . . .
Si3 Si 0.14998(4) 0.58638(8) 0.48796(4) 0.02611(17) Uani 1 1 d . . . . .
F2 F 0.31976(7) 0.49566(16) 0.55127(7) 0.0261(3) Uani 1 1 d . . . . .
F1 F 0.31381(8) 0.65768(15) 0.44734(8) 0.0311(3) Uani 1 1 d . . . . .
N1 N 0.34282(10) 0.3155(2) 0.45349(10) 0.0172(4) Uani 1 1 d . . . . .
N3 N 0.18213(11) 0.4627(2) 0.43107(10) 0.0199(4) Uani 1 1 d . . . . .
N2 N 0.27576(11) 0.4439(2) 0.34396(10) 0.0197(4) Uani 1 1 d . . . . .
C11 C 0.33263(12) 0.3379(3) 0.37695(13) 0.0180(5) Uani 1 1 d . . . . .
C6 C 0.38370(13) 0.2651(3) 0.34312(13) 0.0199(5) Uani 1 1 d . . . . .
C12 C 0.38563(13) 0.1852(3) 0.51252(13) 0.0196(5) Uani 1 1 d . . . . .
C7 C 0.46290(13) 0.3130(3) 0.37298(14) 0.0239(5) Uani 1 1 d . . . . .
H7 H 0.483808 0.389619 0.415071 0.029 Uiso 1 1 calc R . . . .
C13 C 0.39232(14) 0.0324(3) 0.47115(14) 0.0255(5) Uani 1 1 d . . . . .
H13A H 0.429443 0.049659 0.447838 0.038 Uiso 1 1 calc GR . . . .
H13B H 0.339392 0.003697 0.428354 0.038 Uiso 1 1 calc GR . . . .
H13C H 0.412414 -0.054172 0.510717 0.038 Uiso 1 1 calc GR . . . .
C14 C 0.46870(13) 0.2448(3) 0.57192(14) 0.0267(6) Uani 1 1 d . . . . .
H14A H 0.463263 0.342605 0.597914 0.040 Uiso 1 1 calc GR . . . .
H14B H 0.500377 0.267078 0.543015 0.040 Uiso 1 1 calc GR . . . .
H14C H 0.495732 0.163010 0.612939 0.040 Uiso 1 1 calc GR . . . .
C1 C 0.25360(14) 0.5407(3) 0.26936(14) 0.0276(6) Uani 1 1 d . . . . .
C18 C 0.16425(14) 0.1502(3) 0.33854(14) 0.0277(6) Uani 1 1 d . . . . .
H18A H 0.212529 0.111137 0.384677 0.041 Uiso 1 1 calc GR . . . .
H18B H 0.178775 0.193213 0.297857 0.041 Uiso 1 1 calc GR . . . .
H18C H 0.126221 0.062185 0.315240 0.041 Uiso 1 1 calc GR . . . .
C5 C 0.35382(14) 0.1497(3) 0.28275(13) 0.0271(6) Uani 1 1 d . . . . .
H5 H 0.299929 0.114332 0.262632 0.032 Uiso 1 1 calc R . . . .
C8 C 0.51175(15) 0.2505(3) 0.34212(15) 0.0314(6) Uani 1 1 d . . . . .
H8 H 0.565779 0.285087 0.362321 0.038 Uiso 1 1 calc R . . . .
C10 C 0.40312(15) 0.0870(3) 0.25230(14) 0.0329(6) Uani 1 1 d . . . . .
H10 H 0.382823 0.008916 0.210910 0.039 Uiso 1 1 calc R . . . .
C15 C 0.33716(14) 0.1453(3) 0.55859(14) 0.0264(6) Uani 1 1 d . . . . .
H15A H 0.282816 0.112931 0.520333 0.040 Uiso 1 1 calc GR . . . .
H15B H 0.334419 0.239651 0.588376 0.040 Uiso 1 1 calc GR . . . .
H15C H 0.363352 0.058021 0.596423 0.040 Uiso 1 1 calc GR . . . .
C9 C 0.48152(16) 0.1373(3) 0.28164(15) 0.0360(7) Uani 1 1 d . . . . .
H9 H 0.514909 0.093972 0.260241 0.043 Uiso 1 1 calc R . . . .
C20 C 0.17034(16) 0.4952(3) 0.58695(14) 0.0380(7) Uani 1 1 d . . . . .
H20A H 0.228279 0.482006 0.619510 0.057 Uiso 1 1 calc GR . . . .
H20B H 0.144098 0.390797 0.577967 0.057 Uiso 1 1 calc GR . . . .
H20C H 0.149321 0.564855 0.615327 0.057 Uiso 1 1 calc GR . . . .
C17 C 0.07409(16) 0.2038(3) 0.43255(17) 0.0392(7) Uani 1 1 d . . . . .
H17A H 0.041750 0.278010 0.446481 0.059 Uiso 1 1 calc GR . . . .
H17B H 0.117769 0.161612 0.481982 0.059 Uiso 1 1 calc GR . . . .
H17C H 0.040287 0.115600 0.400631 0.059 Uiso 1 1 calc GR . . . .
C19 C 0.19960(18) 0.7845(3) 0.50634(17) 0.0420(7) Uani 1 1 d . . . . .
H19A H 0.192468 0.830330 0.455046 0.063 Uiso 1 1 calc GR . . . .
H19B H 0.256944 0.772276 0.542306 0.063 Uiso 1 1 calc GR . . . .
H19C H 0.175573 0.855542 0.531357 0.063 Uiso 1 1 calc GR . . . .
C16 C 0.03181(15) 0.3900(3) 0.27914(15) 0.0392(7) Uani 1 1 d . . . . .
H16A H 0.051644 0.422771 0.240754 0.059 Uiso 1 1 calc GR . . . .
H16B H 0.008021 0.482074 0.292862 0.059 Uiso 1 1 calc GR . . . .
H16C H -0.008846 0.306658 0.254880 0.059 Uiso 1 1 calc GR . . . .
C4 C 0.19549(17) 0.6690(3) 0.26907(17) 0.0428(7) Uani 1 1 d . . . . .
H4A H 0.223859 0.743738 0.313409 0.064 Uiso 1 1 calc GR . . . .
H4B H 0.151528 0.618820 0.275849 0.064 Uiso 1 1 calc GR . . . .
H4C H 0.173775 0.726655 0.217761 0.064 Uiso 1 1 calc GR . . . .
C3 C 0.21054(18) 0.4362(4) 0.19477(14) 0.0455(8) Uani 1 1 d . . . . .
H3A H 0.166103 0.380054 0.198079 0.068 Uiso 1 1 calc GR . . . .
H3B H 0.248293 0.358270 0.191961 0.068 Uiso 1 1 calc GR . . . .
H3C H 0.189588 0.503232 0.146427 0.068 Uiso 1 1 calc GR . . . .
C21 C 0.04059(16) 0.6314(4) 0.43179(17) 0.0423(7) Uani 1 1 d . . . . .
H21A H 0.010049 0.531645 0.419591 0.063 Uiso 1 1 calc GR . . . .
H21B H 0.029748 0.686584 0.381453 0.063 Uiso 1 1 calc GR . . . .
H21C H 0.024582 0.699664 0.464853 0.063 Uiso 1 1 calc GR . . . .
C2 C 0.32626(16) 0.6209(4) 0.26848(18) 0.0500(8) Uani 1 1 d . . . . .
H2A H 0.361917 0.539497 0.264446 0.075 Uiso 1 1 calc GR . . . .
H2B H 0.355055 0.681947 0.318291 0.075 Uiso 1 1 calc GR . . . .
H2C H 0.308625 0.692981 0.222146 0.075 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 F2 1.6476(15) . ?
Si1 F1 1.6126(15) . ?
Si1 N1 1.7965(19) . ?
Si1 N3 1.725(2) . ?
Si1 N2 1.997(2) . ?
Si1 C11 2.354(2) . ?
Si2 N3 1.759(2) . ?
Si2 C18 1.870(2) . ?
Si2 C17 1.870(3) . ?
Si2 C16 1.871(3) . ?
Si3 N3 1.7682(19) . ?
Si3 C20 1.868(3) . ?
Si3 C19 1.858(3) . ?
Si3 C21 1.868(3) . ?
N1 C11 1.361(3) . ?
N1 C12 1.500(3) . ?
N2 C11 1.307(3) . ?
N2 C1 1.496(3) . ?
C11 C6 1.489(3) . ?
C6 C7 1.385(3) . ?
C6 C5 1.394(3) . ?
C12 C13 1.528(3) . ?
C12 C14 1.528(3) . ?
C12 C15 1.537(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C1 C4 1.526(3) . ?
C1 C3 1.528(4) . ?
C1 C2 1.521(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C10 1.384(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.379(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C9 H9 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 Si1 N1 95.20(8) . . ?
F2 Si1 N3 98.29(8) . . ?
F2 Si1 N2 159.64(8) . . ?
F2 Si1 C11 127.89(8) . . ?
F1 Si1 F2 90.91(7) . . ?
F1 Si1 N1 117.27(9) . . ?
F1 Si1 N3 117.51(9) . . ?
F1 Si1 N2 86.40(8) . . ?
F1 Si1 C11 99.88(8) . . ?
N1 Si1 N2 68.44(8) . . ?
N1 Si1 C11 35.15(8) . . ?
N3 Si1 N1 123.06(9) . . ?
N3 Si1 N2 100.85(8) . . ?
N3 Si1 C11 119.90(8) . . ?
N2 Si1 C11 33.72(7) . . ?
N3 Si2 C18 115.46(10) . . ?
N3 Si2 C17 109.98(11) . . ?
N3 Si2 C16 112.33(11) . . ?
C18 Si2 C16 105.96(12) . . ?
C17 Si2 C18 104.50(12) . . ?
C17 Si2 C16 108.09(13) . . ?
N3 Si3 C20 112.10(11) . . ?
N3 Si3 C19 111.02(11) . . ?
N3 Si3 C21 111.39(11) . . ?
C20 Si3 C21 108.67(12) . . ?
C19 Si3 C20 108.76(13) . . ?
C19 Si3 C21 104.58(14) . . ?
C11 N1 Si1 95.39(14) . . ?
C11 N1 C12 130.03(18) . . ?
C12 N1 Si1 134.39(14) . . ?
Si1 N3 Si2 125.70(11) . . ?
Si1 N3 Si3 115.40(10) . . ?
Si2 N3 Si3 117.88(11) . . ?
C11 N2 Si1 88.28(13) . . ?
C11 N2 C1 129.17(19) . . ?
C1 N2 Si1 135.85(15) . . ?
N1 C11 Si1 49.45(10) . . ?
N1 C11 C6 124.78(19) . . ?
N2 C11 Si1 58.01(11) . . ?
N2 C11 N1 106.61(18) . . ?
N2 C11 C6 128.33(19) . . ?
C6 C11 Si1 165.97(15) . . ?
C7 C6 C11 118.9(2) . . ?
C7 C6 C5 119.5(2) . . ?
C5 C6 C11 121.6(2) . . ?
N1 C12 C13 112.33(17) . . ?
N1 C12 C14 108.91(18) . . ?
N1 C12 C15 108.21(17) . . ?
C13 C12 C14 110.59(19) . . ?
C13 C12 C15 107.49(19) . . ?
C14 C12 C15 109.24(18) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 H7 119.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C1 C4 106.58(19) . . ?
N2 C1 C3 110.1(2) . . ?
N2 C1 C2 112.0(2) . . ?
C4 C1 C3 108.5(2) . . ?
C2 C1 C4 109.0(2) . . ?
C2 C1 C3 110.6(2) . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C6 C5 H5 120.2 . . ?
C10 C5 C6 119.6(2) . . ?
C10 C5 H5 120.2 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.6(2) . . ?
C9 C8 H8 120.2 . . ?
C5 C10 H10 119.8 . . ?
C9 C10 C5 120.4(2) . . ?
C9 C10 H10 119.8 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
